3-(4-aminophenyl)pyrrolidin-2-one;2-bromoacetonitrile;(2,4-dimethoxyphenyl)methanamine;ethyl 4-chloro-2-(2,6-difluorophenyl)-6-methylpyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-formyl-6-[[4-(2-oxopyrrolidin-3-yl)phenyl]methyl]pyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-methyl-6-[[4-(2-oxopyrrolidin-3-yl)phenyl]methyl]pyrimidine-5-carboxylate;3-(4-nitrophenyl)-4-oxopentanenitrile;1-(4-nitrophenyl)propan-2-one

C105H101BrClF6N15O18 — CID 158441816

IUPAC3-(4-aminophenyl)pyrrolidin-2-one;2-bromoacetonitrile;(2,4-dimethoxyphenyl)methanamine;ethyl 4-chloro-2-(2,6-difluorophenyl)-6-methylpyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-formyl-6-[[4-(2-oxopyrrolidin-3-yl)phenyl]methyl]pyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-methyl-6-[[4-(2-oxopyrrolidin-3-yl)phenyl]methyl]pyrimidine-5-carboxylate;3-(4-nitrophenyl)-4-oxopentanenitrile;1-(4-nitrophenyl)propan-2-one
SMILESCC(=O)C(CC#N)c1ccc([N+](=O)[O-])cc1.CC(=O)Cc1ccc([N+](=O)[O-])cc1.CCOC(=O)c1c(C)nc(-c2c(F)cccc2F)nc1Cc1ccc(C2CCNC2=O)cc1.CCOC(=O)c1c(C)nc(-c2c(F)cccc2F)nc1Cl.CCOC(=O)c1c(C=O)nc(-c2c(F)cccc2F)nc1Cc1ccc(C2CCNC2=O)cc1.COc1ccc(CN)c(OC)c1.N#CCBr.Nc1ccc(C2CCNC2=O)cc1
InChIInChI=1S/C25H21F2N3O4.C25H23F2N3O3.C14H11ClF2N2O2.C11H10N2O3.C10H12N2O.C9H9NO3.C9H13NO2.C2H2BrN/c1-2-34-25(33)22-19(12-14-6-8-15(9-7-14)16-10-11-28-24(16)32)29-23(30-20(22)13-31)21-17(26)4-3-5-18(21)27;1-3-33-25(32)21-14(2)29-23(22-18(26)5-4-6-19(22)27)30-20(21)13-15-7-9-16(10-8-15)17-11-12-28-24(17)31;1-3-21-14(20)10-7(2)18-13(19-12(10)15)11-8(16)5-4-6-9(11)17;1-8(14)11(6-7-12)9-2-4-10(5-3-9)13(15)16;11-8-3-1-7(2-4-8)9-5-6-12-10(9)13;1-7(11)6-8-2-4-9(5-3-8)10(12)13;1-11-8-4-3-7(6-10)9(5-8)12-2;3-1-2-4/h3-9,13,16H,2,10-12H2,1H3,(H,28,32);4-10,17H,3,11-13H2,1-2H3,(H,28,31);4-6H,3H2,1-2H3;2-5,11H,6H2,1H3;1-4,9H,5-6,11H2,(H,12,13);2-5H,6H2,1H3;3-5H,6,10H2,1-2H3;1H2
InChIKeyHCXJBKRFMAFKJZ-UHFFFAOYSA-N
MW2090.39 g/mol
LogP18.11
Rot. Bonds27

About 3-(4-aminophenyl)pyrrolidin-2-one;2-bromoacetonitrile;(2,4-dimethoxyphenyl)methanamine;ethyl 4-chloro-2-(2,6-difluorophenyl)-6-methylpyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-formyl-6-[[4-(2-oxopyrrolidin-3-yl)phenyl]methyl]pyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-methyl-6-[[4-(2-oxopyrrolidin-3-yl)phenyl]methyl]pyrimidine-5-carboxylate;3-(4-nitrophenyl)-4-oxopentanenitrile;1-(4-nitrophenyl)propan-2-one

3-(4-aminophenyl)pyrrolidin-2-one;2-bromoacetonitrile;(2,4-dimethoxyphenyl)methanamine;ethyl 4-chloro-2-(2,6-difluorophenyl)-6-methylpyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-formyl-6-[[4-(2-oxopyrrolidin-3-yl)phenyl]methyl]pyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-methyl-6-[[4-(2-oxopyrrolidin-3-yl)phenyl]methyl]pyrimidine-5-carboxylate;3-(4-nitrophenyl)-4-oxopentanenitrile;1-(4-nitrophenyl)propan-2-one (PubChem CID 158441816) has the molecular formula C105H101BrClF6N15O18 and a molecular weight of 2090.39 g/mol. Its IUPAC name is 3-(4-aminophenyl)pyrrolidin-2-one;2-bromoacetonitrile;(2,4-dimethoxyphenyl)methanamine;ethyl 4-chloro-2-(2,6-difluorophenyl)-6-methylpyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-formyl-6-[[4-(2-oxopyrrolidin-3-yl)phenyl]methyl]pyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-methyl-6-[[4-(2-oxopyrrolidin-3-yl)phenyl]methyl]pyrimidine-5-carboxylate;3-(4-nitrophenyl)-4-oxopentanenitrile;1-(4-nitrophenyl)propan-2-one.

Molecular Properties

Compound Name3-(4-aminophenyl)pyrrolidin-2-one;2-bromoacetonitrile;(2,4-dimethoxyphenyl)methanamine;ethyl 4-chloro-2-(2,6-difluorophenyl)-6-methylpyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-formyl-6-[[4-(2-oxopyrrolidin-3-yl)phenyl]methyl]pyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-methyl-6-[[4-(2-oxopyrrolidin-3-yl)phenyl]methyl]pyrimidine-5-carboxylate;3-(4-nitrophenyl)-4-oxopentanenitrile;1-(4-nitrophenyl)propan-2-one
PubChem CID158441816
Molecular FormulaC105H101BrClF6N15O18
Molecular Weight2090.39 g/mol
Exact Mass2087.62
IUPAC Name3-(4-aminophenyl)pyrrolidin-2-one;2-bromoacetonitrile;(2,4-dimethoxyphenyl)methanamine;ethyl 4-chloro-2-(2,6-difluorophenyl)-6-methylpyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-formyl-6-[[4-(2-oxopyrrolidin-3-yl)phenyl]methyl]pyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-methyl-6-[[4-(2-oxopyrrolidin-3-yl)phenyl]methyl]pyrimidine-5-carboxylate;3-(4-nitrophenyl)-4-oxopentanenitrile;1-(4-nitrophenyl)propan-2-one
SMILESCC(=O)C(CC#N)c1ccc([N+](=O)[O-])cc1.CC(=O)Cc1ccc([N+](=O)[O-])cc1.CCOC(=O)c1c(C)nc(-c2c(F)cccc2F)nc1Cc1ccc(C2CCNC2=O)cc1.CCOC(=O)c1c(C)nc(-c2c(F)cccc2F)nc1Cl.CCOC(=O)c1c(C=O)nc(-c2c(F)cccc2F)nc1Cc1ccc(C2CCNC2=O)cc1.COc1ccc(CN)c(OC)c1.N#CCBr.Nc1ccc(C2CCNC2=O)cc1
InChIInChI=1S/C25H21F2N3O4.C25H23F2N3O3.C14H11ClF2N2O2.C11H10N2O3.C10H12N2O.C9H9NO3.C9H13NO2.C2H2BrN/c1-2-34-25(33)22-19(12-14-6-8-15(9-7-14)16-10-11-28-24(16)32)29-23(30-20(22)13-31)21-17(26)4-3-5-18(21)27;1-3-33-25(32)21-14(2)29-23(22-18(26)5-4-6-19(22)27)30-20(21)13-15-7-9-16(10-8-15)17-11-12-28-24(17)31;1-3-21-14(20)10-7(2)18-13(19-12(10)15)11-8(16)5-4-6-9(11)17;1-8(14)11(6-7-12)9-2-4-10(5-3-9)13(15)16;11-8-3-1-7(2-4-8)9-5-6-12-10(9)13;1-7(11)6-8-2-4-9(5-3-8)10(12)13;1-11-8-4-3-7(6-10)9(5-8)12-2;3-1-2-4/h3-9,13,16H,2,10-12H2,1H3,(H,28,32);4-10,17H,3,11-13H2,1-2H3,(H,28,31);4-6H,3H2,1-2H3;2-5,11H,6H2,1H3;1-4,9H,5-6,11H2,(H,12,13);2-5H,6H2,1H3;3-5H,6,10H2,1-2H3;1H2
InChIKeyHCXJBKRFMAFKJZ-UHFFFAOYSA-N
XLogP18.11
TPSA499.11 Ų
H-Bond Donors5
H-Bond Acceptors28
Rotatable Bonds27
Heavy Atoms146
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002090.39
LogP ≤ 518.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze 3-(4-aminophenyl)pyrrolidin-2-one;2-bromoacetonitrile;(2,4-dimethoxyphenyl)methanamine;ethyl 4-chloro-2-(2,6-difluorophenyl)-6-methylpyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-formyl-6-[[4-(2-oxopyrrolidin-3-yl)phenyl]methyl]pyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-methyl-6-[[4-(2-oxopyrrolidin-3-yl)phenyl]methyl]pyrimidine-5-carboxylate;3-(4-nitrophenyl)-4-oxopentanenitrile;1-(4-nitrophenyl)propan-2-one with MolForge

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Related Compounds

2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;(2,4-dimethoxyphenyl)methanamine;ethyl 4-chloro-2-(2,6-difluorophenyl)-6-methylpyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-formyl-6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-methyl-6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-5-carboxylate;4-methoxyaniline
CID 158242521
3-(4-aminophenyl)-3-(2-methoxyethyl)pyrrolidin-2-one;1-bromo-2-methoxyethane;carbanide;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-[3-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-[3-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;methane;methanol;3-(2-methoxyethyl)-3-(4-nitrophenyl)pyrrolidin-2-one;molecular hydrogen;3-(4-nitrophenyl)pyrrolidin-2-one;palladium
CID 157122474
2-(4-aminophenyl)-N-ethyl-2-methylpropanamide;carbanide;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-N-ethyl-2-methylpropanamide;2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-N-ethyl-2-methylpropanamide;N-ethyl-2-methyl-2-(4-nitrophenyl)propanamide;palladium
CID 157410145
carbanide;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(2-methoxyethoxy)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;(2,4-dimethoxyphenyl)methanamine;ethyl 4-chloro-2-(2,6-difluorophenyl)-6-methylpyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-formyl-6-[[4-(2-methoxyethoxy)phenyl]methyl]pyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-[[4-(2-methoxyethoxy)phenyl]methyl]-6-methylpyrimidine-5-carboxylate;1-fluoro-4-nitrobenzene;methane;methanol;2-methoxyethanol;4-(2-methoxyethoxy)aniline;1-(2-methoxyethoxy)-4-nitrobenzene;palladium;selenium dioxide
CID 157410753
5-amino-3-(4-nitrophenyl)pentan-2-one;3-(4-aminophenyl)-3-methyl-1-(oxan-4-yl)pyrrolidin-2-one;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-[3-methyl-1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-[3-methyl-1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;methanol;3-methyl-3-(4-nitrophenyl)-1-(oxan-4-yl)pyrrolidin-2-one;3-(4-nitrophenyl)-1-(oxan-4-yl)pyrrolidin-2-one;oxan-4-one
CID 157436986
(3S)-3-(4-aminophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;3-(4-aminophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;bromo acetate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-[(3S)-1,3,5,5-tetramethyl-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-[(3S)-1,3,5,5-tetramethyl-2-oxopyrrolidin-3-yl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;methane
CID 157462779
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(2-methyl-3-oxobutan-2-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(2-methyl-3-oxobutan-2-yl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2-methylpropanoic acid;(2,4-dimethoxyphenyl)methanamine;ethyl 2-(4-aminophenyl)-2-methylpropanoate;ethyl 4-chloro-2-(2,6-difluorophenyl)-6-methylpyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-formyl-6-[[4-(2-methyl-3-oxobutan-2-yl)phenyl]methyl]pyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-methyl-6-[[4-(2-methyl-3-oxobutan-2-yl)phenyl]methyl]pyrimidine-5-carboxylate;hydrate
CID 157515083
bromo acetate;tert-butyl 2-(4-aminophenyl)-2,4-dimethyl-3-oxopiperazine-1-carboxylate;tert-butyl 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-1,3-dimethyl-2-oxopiperidine-4-carboxylate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(1,3-dimethyl-2-oxopiperidin-3-yl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 157558201
3-(4-aminophenyl)-1-(2-hydroxyethyl)pyrrolidin-2-one;tert-butyl N-[3-(4-nitrophenyl)-4-oxopentyl]carbamate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-[1-(2-hydroxyethyl)-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-[1-(2-hydroxyethyl)-2-oxopyrrolidin-3-yl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;1-(2-hydroxyethyl)-3-(4-nitrophenyl)pyrrolidin-2-one;methanol;3-(4-nitrophenyl)-1-(2-phenylmethoxyethyl)pyrrolidin-2-one;propanal
CID 157761555
(3S)-3-(4-aminophenyl)-5,5-dimethylpyrrolidin-2-one;3-(4-aminophenyl)-5,5-dimethylpyrrolidin-2-one;bromo acetate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(4,4-dimethyl-2-oxoimidazolidin-1-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-[(3S)-5,5-dimethyl-2-oxopyrrolidin-3-yl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 157806179
carbanide;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(2-methoxyethoxy)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;(2,4-dimethoxyphenyl)methanamine;ethyl 4-chloro-2-(2,6-difluorophenyl)-6-methylpyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-formyl-6-[[4-(2-methoxyethoxy)phenyl]methyl]pyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-[[4-(2-methoxyethoxy)phenyl]methyl]-6-methylpyrimidine-5-carboxylate;1-fluoro-4-nitrobenzene;methane;methanol;2-methoxyethanol;4-(2-methoxyethoxy)aniline;1-(2-methoxyethoxy)-4-nitrobenzene;palladium;selenium dioxide
CID 157814304
tert-butyl 2-(4-aminophenyl)acetate;diethyl 2-ethylidenepropanedioate;(2,4-dimethoxyphenyl)methanamine;ethyl 4-chloro-2-(2-fluoro-6-methylphenyl)-6-methylpyrimidine-5-carboxylate;ethyl 2-(2-fluoro-6-methylphenyl)-4-formyl-6-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]methyl]pyrimidine-5-carboxylate;ethyl 2-(2-fluoro-6-methylphenyl)-4-methyl-6-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]methyl]pyrimidine-5-carboxylate;ethyl 2-(2-fluoro-6-methylphenyl)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate;ethyl 2-(2-fluoro-6-methylphenyl)-4-methyl-6-oxo-1H-pyrimidine-5-carboxylate;2-fluoro-6-methylbenzenecarboximidamide;2-fluoro-6-methylbenzonitrile
CID 157951318

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)pyrrolidin-2-one;2-bromoacetonitrile;(2,4-dimethoxyphenyl)methanamine;ethyl 4-chloro-2-(2,6-difluorophenyl)-6-methylpyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-formyl-6-[[4-(2-oxopyrrolidin-3-yl)phenyl]methyl]pyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-methyl-6-[[4-(2-oxopyrrolidin-3-yl)phenyl]methyl]pyrimidine-5-carboxylate;3-(4-nitrophenyl)-4-oxopentanenitrile;1-(4-nitrophenyl)propan-2-one?
The IUPAC name of 3-(4-aminophenyl)pyrrolidin-2-one;2-bromoacetonitrile;(2,4-dimethoxyphenyl)methanamine;ethyl 4-chloro-2-(2,6-difluorophenyl)-6-methylpyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-formyl-6-[[4-(2-oxopyrrolidin-3-yl)phenyl]methyl]pyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-methyl-6-[[4-(2-oxopyrrolidin-3-yl)phenyl]methyl]pyrimidine-5-carboxylate;3-(4-nitrophenyl)-4-oxopentanenitrile;1-(4-nitrophenyl)propan-2-one (CID 158441816) is 3-(4-aminophenyl)pyrrolidin-2-one;2-bromoacetonitrile;(2,4-dimethoxyphenyl)methanamine;ethyl 4-chloro-2-(2,6-difluorophenyl)-6-methylpyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-formyl-6-[[4-(2-oxopyrrolidin-3-yl)phenyl]methyl]pyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-methyl-6-[[4-(2-oxopyrrolidin-3-yl)phenyl]methyl]pyrimidine-5-carboxylate;3-(4-nitrophenyl)-4-oxopentanenitrile;1-(4-nitrophenyl)propan-2-one.
What is the SMILES notation for 3-(4-aminophenyl)pyrrolidin-2-one;2-bromoacetonitrile;(2,4-dimethoxyphenyl)methanamine;ethyl 4-chloro-2-(2,6-difluorophenyl)-6-methylpyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-formyl-6-[[4-(2-oxopyrrolidin-3-yl)phenyl]methyl]pyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-methyl-6-[[4-(2-oxopyrrolidin-3-yl)phenyl]methyl]pyrimidine-5-carboxylate;3-(4-nitrophenyl)-4-oxopentanenitrile;1-(4-nitrophenyl)propan-2-one?
The canonical SMILES for 3-(4-aminophenyl)pyrrolidin-2-one;2-bromoacetonitrile;(2,4-dimethoxyphenyl)methanamine;ethyl 4-chloro-2-(2,6-difluorophenyl)-6-methylpyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-formyl-6-[[4-(2-oxopyrrolidin-3-yl)phenyl]methyl]pyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-methyl-6-[[4-(2-oxopyrrolidin-3-yl)phenyl]methyl]pyrimidine-5-carboxylate;3-(4-nitrophenyl)-4-oxopentanenitrile;1-(4-nitrophenyl)propan-2-one is CC(=O)C(CC#N)c1ccc([N+](=O)[O-])cc1.CC(=O)Cc1ccc([N+](=O)[O-])cc1.CCOC(=O)c1c(C)nc(-c2c(F)cccc2F)nc1Cc1ccc(C2CCNC2=O)cc1.CCOC(=O)c1c(C)nc(-c2c(F)cccc2F)nc1Cl.CCOC(=O)c1c(C=O)nc(-c2c(F)cccc2F)nc1Cc1ccc(C2CCNC2=O)cc1.COc1ccc(CN)c(OC)c1.N#CCBr.Nc1ccc(C2CCNC2=O)cc1.
What is the InChIKey of 3-(4-aminophenyl)pyrrolidin-2-one;2-bromoacetonitrile;(2,4-dimethoxyphenyl)methanamine;ethyl 4-chloro-2-(2,6-difluorophenyl)-6-methylpyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-formyl-6-[[4-(2-oxopyrrolidin-3-yl)phenyl]methyl]pyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-methyl-6-[[4-(2-oxopyrrolidin-3-yl)phenyl]methyl]pyrimidine-5-carboxylate;3-(4-nitrophenyl)-4-oxopentanenitrile;1-(4-nitrophenyl)propan-2-one?
The InChIKey is HCXJBKRFMAFKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N3O4.C25H23F2N3O3.C14H11ClF2N2O2.C11H10N2O3.C10H12N2O.C9H9NO3.C9H13NO2.C2H2BrN/c1-2-34-25(33)22-19(12-14-6-8-15(9-7-14)16-10-11-28-24(16)32)29-23(30-20(22)13-31)21-17(26)4-3-5-18(21)27;1-3-33-25(32)21-14(2)29-23(22-18(26)5-4-6-19(22)27)30-20(21)13-15-7-9-16(10-8-15)17-11-12-28-24(17)31;1-3-21-14(20)10-7(2)18-13(19-12(10)15)11-8(16)5-4-6-9(11)17;1-8(14)11(6-7-12)9-2-4-10(5-3-9)13(15)16;11-8-3-1-7(2-4-8)9-5-6-12-10(9)13;1-7(11)6-8-2-4-9(5-3-8)10(12)13;1-11-8-4-3-7(6-10)9(5-8)12-2;3-1-2-4/h3-9,13,16H,2,10-12H2,1H3,(H,28,32);4-10,17H,3,11-13H2,1-2H3,(H,28,31);4-6H,3H2,1-2H3;2-5,11H,6H2,1H3;1-4,9H,5-6,11H2,(H,12,13);2-5H,6H2,1H3;3-5H,6,10H2,1-2H3;1H2.
What are the key properties of 3-(4-aminophenyl)pyrrolidin-2-one;2-bromoacetonitrile;(2,4-dimethoxyphenyl)methanamine;ethyl 4-chloro-2-(2,6-difluorophenyl)-6-methylpyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-formyl-6-[[4-(2-oxopyrrolidin-3-yl)phenyl]methyl]pyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-methyl-6-[[4-(2-oxopyrrolidin-3-yl)phenyl]methyl]pyrimidine-5-carboxylate;3-(4-nitrophenyl)-4-oxopentanenitrile;1-(4-nitrophenyl)propan-2-one?
3-(4-aminophenyl)pyrrolidin-2-one;2-bromoacetonitrile;(2,4-dimethoxyphenyl)methanamine;ethyl 4-chloro-2-(2,6-difluorophenyl)-6-methylpyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-formyl-6-[[4-(2-oxopyrrolidin-3-yl)phenyl]methyl]pyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-methyl-6-[[4-(2-oxopyrrolidin-3-yl)phenyl]methyl]pyrimidine-5-carboxylate;3-(4-nitrophenyl)-4-oxopentanenitrile;1-(4-nitrophenyl)propan-2-one has a molecular weight of 2090.39 g/mol, XLogP of 18.11, 27 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)pyrrolidin-2-one;2-bromoacetonitrile;(2,4-dimethoxyphenyl)methanamine;ethyl 4-chloro-2-(2,6-difluorophenyl)-6-methylpyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-formyl-6-[[4-(2-oxopyrrolidin-3-yl)phenyl]methyl]pyrimidine-5-carboxylate;ethyl 2-(2,6-difluorophenyl)-4-methyl-6-[[4-(2-oxopyrrolidin-3-yl)phenyl]methyl]pyrimidine-5-carboxylate;3-(4-nitrophenyl)-4-oxopentanenitrile;1-(4-nitrophenyl)propan-2-one is sourced from PubChem (CID 158441816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).