3-(4-aminophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;3-(4-bromophenyl)-5,5-dimethylpyrrolidin-2-one;3-(4-bromophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethyl 5-amino-3-(4-bromophenyl)-5-methyl-2-oxohexanoate;ethyl 2-(4-bromophenyl)acetate;ethyl 3-(4-bromophenyl)-5-methyl-5-nitro-2-oxohexanoate;ethyl 2-(4-bromophenyl)prop-2-enoate;formaldehyde;2-nitropropane

C116H137Br6ClF2N10O21 — CID 159064024

IUPAC3-(4-aminophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;3-(4-bromophenyl)-5,5-dimethylpyrrolidin-2-one;3-(4-bromophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethyl 5-amino-3-(4-bromophenyl)-5-methyl-2-oxohexanoate;ethyl 2-(4-bromophenyl)acetate;ethyl 3-(4-bromophenyl)-5-methyl-5-nitro-2-oxohexanoate;ethyl 2-(4-bromophenyl)prop-2-enoate;formaldehyde;2-nitropropane
SMILESC=C(C(=O)OCC)c1ccc(Br)cc1.C=O.CC(C)[N+](=O)[O-].CC1(C)CC(c2ccc(Br)cc2)C(=O)N1.CCOC(=O)C(=O)C(CC(C)(C)N)c1ccc(Br)cc1.CCOC(=O)C(=O)C(CC(C)(C)[N+](=O)[O-])c1ccc(Br)cc1.CCOC(=O)Cc1ccc(Br)cc1.CN1C(=O)C(C)(c2ccc(Br)cc2)CC1(C)C.CN1C(=O)C(C)(c2ccc(N)cc2)CC1(C)C.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cl)c3C2=O)c(OC)c1
InChIInChI=1S/C21H16ClF2N3O3.C15H18BrNO5.C15H20BrNO3.C14H18BrNO.C14H20N2O.C12H14BrNO.C11H11BrO2.C10H11BrO2.C3H7NO2.CH2O/c1-29-12-7-6-11(16(8-12)30-2)9-27-10-15-18(21(27)28)19(22)26-20(25-15)17-13(23)4-3-5-14(17)24;1-4-22-14(19)13(18)12(9-15(2,3)17(20)21)10-5-7-11(16)8-6-10;1-4-20-14(19)13(18)12(9-15(2,3)17)10-5-7-11(16)8-6-10;2*1-13(2)9-14(3,12(17)16(13)4)10-5-7-11(15)8-6-10;1-12(2)7-10(11(15)14-12)8-3-5-9(13)6-4-8;1-3-14-11(13)8(2)9-4-6-10(12)7-5-9;1-2-13-10(12)7-8-3-5-9(11)6-4-8;1-3(2)4(5)6;1-2/h3-8H,9-10H2,1-2H3;5-8,12H,4,9H2,1-3H3;5-8,12H,4,9,17H2,1-3H3;5-8H,9H2,1-4H3;5-8H,9,15H2,1-4H3;3-6,10H,7H2,1-2H3,(H,14,15);4-7H,2-3H2,1H3;3-6H,2,7H2,1H3;3H,1-2H3;1H2
InChIKeyJYVDXZJLPQRFNE-UHFFFAOYSA-N
MW2560.29 g/mol
LogP24.56
Rot. Bonds28

About 3-(4-aminophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;3-(4-bromophenyl)-5,5-dimethylpyrrolidin-2-one;3-(4-bromophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethyl 5-amino-3-(4-bromophenyl)-5-methyl-2-oxohexanoate;ethyl 2-(4-bromophenyl)acetate;ethyl 3-(4-bromophenyl)-5-methyl-5-nitro-2-oxohexanoate;ethyl 2-(4-bromophenyl)prop-2-enoate;formaldehyde;2-nitropropane

3-(4-aminophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;3-(4-bromophenyl)-5,5-dimethylpyrrolidin-2-one;3-(4-bromophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethyl 5-amino-3-(4-bromophenyl)-5-methyl-2-oxohexanoate;ethyl 2-(4-bromophenyl)acetate;ethyl 3-(4-bromophenyl)-5-methyl-5-nitro-2-oxohexanoate;ethyl 2-(4-bromophenyl)prop-2-enoate;formaldehyde;2-nitropropane (PubChem CID 159064024) has the molecular formula C116H137Br6ClF2N10O21 and a molecular weight of 2560.29 g/mol. Its IUPAC name is 3-(4-aminophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;3-(4-bromophenyl)-5,5-dimethylpyrrolidin-2-one;3-(4-bromophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethyl 5-amino-3-(4-bromophenyl)-5-methyl-2-oxohexanoate;ethyl 2-(4-bromophenyl)acetate;ethyl 3-(4-bromophenyl)-5-methyl-5-nitro-2-oxohexanoate;ethyl 2-(4-bromophenyl)prop-2-enoate;formaldehyde;2-nitropropane.

Molecular Properties

Compound Name3-(4-aminophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;3-(4-bromophenyl)-5,5-dimethylpyrrolidin-2-one;3-(4-bromophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethyl 5-amino-3-(4-bromophenyl)-5-methyl-2-oxohexanoate;ethyl 2-(4-bromophenyl)acetate;ethyl 3-(4-bromophenyl)-5-methyl-5-nitro-2-oxohexanoate;ethyl 2-(4-bromophenyl)prop-2-enoate;formaldehyde;2-nitropropane
PubChem CID159064024
Molecular FormulaC116H137Br6ClF2N10O21
Molecular Weight2560.29 g/mol
Exact Mass2552.47
IUPAC Name3-(4-aminophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;3-(4-bromophenyl)-5,5-dimethylpyrrolidin-2-one;3-(4-bromophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethyl 5-amino-3-(4-bromophenyl)-5-methyl-2-oxohexanoate;ethyl 2-(4-bromophenyl)acetate;ethyl 3-(4-bromophenyl)-5-methyl-5-nitro-2-oxohexanoate;ethyl 2-(4-bromophenyl)prop-2-enoate;formaldehyde;2-nitropropane
SMILESC=C(C(=O)OCC)c1ccc(Br)cc1.C=O.CC(C)[N+](=O)[O-].CC1(C)CC(c2ccc(Br)cc2)C(=O)N1.CCOC(=O)C(=O)C(CC(C)(C)N)c1ccc(Br)cc1.CCOC(=O)C(=O)C(CC(C)(C)[N+](=O)[O-])c1ccc(Br)cc1.CCOC(=O)Cc1ccc(Br)cc1.CN1C(=O)C(C)(c2ccc(Br)cc2)CC1(C)C.CN1C(=O)C(C)(c2ccc(N)cc2)CC1(C)C.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cl)c3C2=O)c(OC)c1
InChIInChI=1S/C21H16ClF2N3O3.C15H18BrNO5.C15H20BrNO3.C14H18BrNO.C14H20N2O.C12H14BrNO.C11H11BrO2.C10H11BrO2.C3H7NO2.CH2O/c1-29-12-7-6-11(16(8-12)30-2)9-27-10-15-18(21(27)28)19(22)26-20(25-15)17-13(23)4-3-5-14(17)24;1-4-22-14(19)13(18)12(9-15(2,3)17(20)21)10-5-7-11(16)8-6-10;1-4-20-14(19)13(18)12(9-15(2,3)17)10-5-7-11(16)8-6-10;2*1-13(2)9-14(3,12(17)16(13)4)10-5-7-11(15)8-6-10;1-12(2)7-10(11(15)14-12)8-3-5-9(13)6-4-8;1-3-14-11(13)8(2)9-4-6-10(12)7-5-9;1-2-13-10(12)7-8-3-5-9(11)6-4-8;1-3(2)4(5)6;1-2/h3-8H,9-10H2,1-2H3;5-8,12H,4,9H2,1-3H3;5-8,12H,4,9,17H2,1-3H3;5-8H,9H2,1-4H3;5-8H,9,15H2,1-4H3;3-6,10H,7H2,1-2H3,(H,14,15);4-7H,2-3H2,1H3;3-6H,2,7H2,1H3;3H,1-2H3;1H2
InChIKeyJYVDXZJLPQRFNE-UHFFFAOYSA-N
XLogP24.56
TPSA429.00 Ų
H-Bond Donors3
H-Bond Acceptors25
Rotatable Bonds28
Heavy Atoms156
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002560.29
LogP ≤ 524.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze 3-(4-aminophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;3-(4-bromophenyl)-5,5-dimethylpyrrolidin-2-one;3-(4-bromophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethyl 5-amino-3-(4-bromophenyl)-5-methyl-2-oxohexanoate;ethyl 2-(4-bromophenyl)acetate;ethyl 3-(4-bromophenyl)-5-methyl-5-nitro-2-oxohexanoate;ethyl 2-(4-bromophenyl)prop-2-enoate;formaldehyde;2-nitropropane with MolForge

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Related Compounds

1-bromo-2-methoxy-4-nitrobenzene;3-bromo-2-methylprop-1-ene;1-bromo-2-(2-methylprop-2-enoxy)-4-nitrobenzene;2-bromo-5-nitrophenol;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-[(3,3-dimethyl-2H-1-benzofuran-6-yl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;3,3-dimethyl-2H-1-benzofuran-6-amine;3,3-dimethyl-6-nitro-2H-1-benzofuran;methane
CID 157141474
5-(4-aminophenyl)-5-methylimidazolidine-2,4-dione;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-3-methylpyrrolidine-2,5-dione;3-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-3-methylpyrrolidine-2,5-dione;5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione;1-(4-nitrophenyl)ethanone
CID 158245209
3-(4-aminophenyl)-1,3-dimethylindol-2-one;1-bromo-4-ethylbenzene;3-(4-bromophenyl)-1,3-dimethylindol-2-one;2-(4-bromophenyl)-N-(2-fluorophenyl)-N-methylpropanamide;carbon dioxide;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;1,3-dimethyl-3-[4-(2-phenylethyl)phenyl]indol-2-one;ethyl 2-(4-bromophenyl)propanoate;1-ethyl-2-fluorobenzene;methyl 2-(4-bromophenyl)acetate
CID 158271918
3-(4-aminophenyl)-1,3,4-trimethylpiperazin-2-one;1-(2-bromobutan-2-yl)-4-nitrobenzene;1-butan-2-yl-4-nitrobenzene;tris(carbon dioxide);4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethanol;N-methylbutan-1-amine;1-nitro-4-propylbenzene;1,3,4-trimethyl-3-(4-nitrophenyl)piperazin-2-one
CID 158594079
3-(4-aminophenyl)-5,5-dimethylpyrrolidin-2-one;3-(4-bromophenyl)-5,5-dimethylpyrrolidin-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-(5,5-dimethyl-2-oxopyrrolidin-3-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(5,5-dimethyl-2-oxopyrrolidin-3-yl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;methane
CID 158720483
4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methyl (2S)-2-amino-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]propanoate;methyl (2S)-2-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 2-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 2-(2-bromo-4-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 159112178
2-bromo-N-tert-butyl-5-nitroaniline;2-bromo-5-nitroaniline;tert-butyl 2,2,2-trichloroethanimidate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methanol;methyl 6-amino-2,2-dimethyl-3H-indole-1-carboxylate;methyl N-(2-bromo-5-nitrophenyl)-N-tert-butylcarbamate;methyl carbonochloridate;methyl 2,2-dimethyl-6-nitro-3H-indole-1-carboxylate
CID 159332363
2-(4-aminophenyl)-2-methyl-1-pyrrolidin-1-ylpropan-1-one;carbanide;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;cyclopentane;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;ethane;ethyl 2-methyl-2-(4-nitrophenyl)propanoate;ethyl 2-(4-nitrophenyl)acetate;methane;methanol;2-methyl-2-(4-nitrophenyl)propanoic acid;2-methyl-2-(4-nitrophenyl)-1-pyrrolidin-1-ylpropan-1-one;molecular hydrogen;palladium
CID 159800921
1-bromo-2-methoxy-4-nitrobenzene;3-bromo-2-methylprop-1-ene;1-bromo-2-(2-methylprop-2-enoxy)-4-nitrobenzene;2-bromo-5-nitrophenol;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-[(3,3-dimethyl-2H-1-benzofuran-6-yl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;3,3-dimethyl-2H-1-benzofuran-6-amine;3,3-dimethyl-6-nitro-2H-1-benzofuran
CID 160392247
1-bromo-2-methoxy-4-nitrobenzene;3-bromo-2-methylprop-1-ene;1-bromo-2-(2-methylprop-2-enoxy)-4-nitrobenzene;2-bromo-5-nitrophenol;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-[(3,3-dimethyl-2H-1-benzofuran-6-yl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;3,3-dimethyl-2H-1-benzofuran-6-amine;3,3-dimethyl-6-nitro-2H-1-benzofuran;methane
CID 160441491
3-(4-aminophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;3-(4-bromophenyl)-5,5-dimethylpyrrolidin-2-one;3-(4-bromophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;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-(1,3,5,5-tetramethyl-2-oxopyrrolidin-3-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethyl 5-amino-3-(4-bromophenyl)-5-methyl-2-oxohexanoate;ethyl 2-(4-bromophenyl)acetate;ethyl 3-(4-bromophenyl)-5-methyl-5-nitro-2-oxohexanoate;ethyl 2-(4-bromophenyl)prop-2-enoate;formaldehyde;2-nitropropane
CID 160555065
3-(4-aminophenyl)-5,5-dimethylpyrrolidin-2-one;3-(4-bromophenyl)-5,5-dimethylpyrrolidin-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-(5,5-dimethyl-2-oxopyrrolidin-3-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(5,5-dimethyl-2-oxopyrrolidin-3-yl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 161423781

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;3-(4-bromophenyl)-5,5-dimethylpyrrolidin-2-one;3-(4-bromophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethyl 5-amino-3-(4-bromophenyl)-5-methyl-2-oxohexanoate;ethyl 2-(4-bromophenyl)acetate;ethyl 3-(4-bromophenyl)-5-methyl-5-nitro-2-oxohexanoate;ethyl 2-(4-bromophenyl)prop-2-enoate;formaldehyde;2-nitropropane?
The IUPAC name of 3-(4-aminophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;3-(4-bromophenyl)-5,5-dimethylpyrrolidin-2-one;3-(4-bromophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethyl 5-amino-3-(4-bromophenyl)-5-methyl-2-oxohexanoate;ethyl 2-(4-bromophenyl)acetate;ethyl 3-(4-bromophenyl)-5-methyl-5-nitro-2-oxohexanoate;ethyl 2-(4-bromophenyl)prop-2-enoate;formaldehyde;2-nitropropane (CID 159064024) is 3-(4-aminophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;3-(4-bromophenyl)-5,5-dimethylpyrrolidin-2-one;3-(4-bromophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethyl 5-amino-3-(4-bromophenyl)-5-methyl-2-oxohexanoate;ethyl 2-(4-bromophenyl)acetate;ethyl 3-(4-bromophenyl)-5-methyl-5-nitro-2-oxohexanoate;ethyl 2-(4-bromophenyl)prop-2-enoate;formaldehyde;2-nitropropane.
What is the SMILES notation for 3-(4-aminophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;3-(4-bromophenyl)-5,5-dimethylpyrrolidin-2-one;3-(4-bromophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethyl 5-amino-3-(4-bromophenyl)-5-methyl-2-oxohexanoate;ethyl 2-(4-bromophenyl)acetate;ethyl 3-(4-bromophenyl)-5-methyl-5-nitro-2-oxohexanoate;ethyl 2-(4-bromophenyl)prop-2-enoate;formaldehyde;2-nitropropane?
The canonical SMILES for 3-(4-aminophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;3-(4-bromophenyl)-5,5-dimethylpyrrolidin-2-one;3-(4-bromophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethyl 5-amino-3-(4-bromophenyl)-5-methyl-2-oxohexanoate;ethyl 2-(4-bromophenyl)acetate;ethyl 3-(4-bromophenyl)-5-methyl-5-nitro-2-oxohexanoate;ethyl 2-(4-bromophenyl)prop-2-enoate;formaldehyde;2-nitropropane is C=C(C(=O)OCC)c1ccc(Br)cc1.C=O.CC(C)[N+](=O)[O-].CC1(C)CC(c2ccc(Br)cc2)C(=O)N1.CCOC(=O)C(=O)C(CC(C)(C)N)c1ccc(Br)cc1.CCOC(=O)C(=O)C(CC(C)(C)[N+](=O)[O-])c1ccc(Br)cc1.CCOC(=O)Cc1ccc(Br)cc1.CN1C(=O)C(C)(c2ccc(Br)cc2)CC1(C)C.CN1C(=O)C(C)(c2ccc(N)cc2)CC1(C)C.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cl)c3C2=O)c(OC)c1.
What is the InChIKey of 3-(4-aminophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;3-(4-bromophenyl)-5,5-dimethylpyrrolidin-2-one;3-(4-bromophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethyl 5-amino-3-(4-bromophenyl)-5-methyl-2-oxohexanoate;ethyl 2-(4-bromophenyl)acetate;ethyl 3-(4-bromophenyl)-5-methyl-5-nitro-2-oxohexanoate;ethyl 2-(4-bromophenyl)prop-2-enoate;formaldehyde;2-nitropropane?
The InChIKey is JYVDXZJLPQRFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF2N3O3.C15H18BrNO5.C15H20BrNO3.C14H18BrNO.C14H20N2O.C12H14BrNO.C11H11BrO2.C10H11BrO2.C3H7NO2.CH2O/c1-29-12-7-6-11(16(8-12)30-2)9-27-10-15-18(21(27)28)19(22)26-20(25-15)17-13(23)4-3-5-14(17)24;1-4-22-14(19)13(18)12(9-15(2,3)17(20)21)10-5-7-11(16)8-6-10;1-4-20-14(19)13(18)12(9-15(2,3)17)10-5-7-11(16)8-6-10;2*1-13(2)9-14(3,12(17)16(13)4)10-5-7-11(15)8-6-10;1-12(2)7-10(11(15)14-12)8-3-5-9(13)6-4-8;1-3-14-11(13)8(2)9-4-6-10(12)7-5-9;1-2-13-10(12)7-8-3-5-9(11)6-4-8;1-3(2)4(5)6;1-2/h3-8H,9-10H2,1-2H3;5-8,12H,4,9H2,1-3H3;5-8,12H,4,9,17H2,1-3H3;5-8H,9H2,1-4H3;5-8H,9,15H2,1-4H3;3-6,10H,7H2,1-2H3,(H,14,15);4-7H,2-3H2,1H3;3-6H,2,7H2,1H3;3H,1-2H3;1H2.
What are the key properties of 3-(4-aminophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;3-(4-bromophenyl)-5,5-dimethylpyrrolidin-2-one;3-(4-bromophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethyl 5-amino-3-(4-bromophenyl)-5-methyl-2-oxohexanoate;ethyl 2-(4-bromophenyl)acetate;ethyl 3-(4-bromophenyl)-5-methyl-5-nitro-2-oxohexanoate;ethyl 2-(4-bromophenyl)prop-2-enoate;formaldehyde;2-nitropropane?
3-(4-aminophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;3-(4-bromophenyl)-5,5-dimethylpyrrolidin-2-one;3-(4-bromophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethyl 5-amino-3-(4-bromophenyl)-5-methyl-2-oxohexanoate;ethyl 2-(4-bromophenyl)acetate;ethyl 3-(4-bromophenyl)-5-methyl-5-nitro-2-oxohexanoate;ethyl 2-(4-bromophenyl)prop-2-enoate;formaldehyde;2-nitropropane has a molecular weight of 2560.29 g/mol, XLogP of 24.56, 28 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;3-(4-bromophenyl)-5,5-dimethylpyrrolidin-2-one;3-(4-bromophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethyl 5-amino-3-(4-bromophenyl)-5-methyl-2-oxohexanoate;ethyl 2-(4-bromophenyl)acetate;ethyl 3-(4-bromophenyl)-5-methyl-5-nitro-2-oxohexanoate;ethyl 2-(4-bromophenyl)prop-2-enoate;formaldehyde;2-nitropropane is sourced from PubChem (CID 159064024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).