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

C82H96Br3Cl5F2N14O21 — CID 159332363

IUPAC2-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
SMILESCC(C)(C)Nc1cc([N+](=O)[O-])ccc1Br.CO.COC(=O)Cl.COC(=O)N(c1cc([N+](=O)[O-])ccc1Br)C(C)(C)C.COC(=O)N1c2cc(N)ccc2CC1(C)C.COC(=O)N1c2cc([N+](=O)[O-])ccc2CC1(C)C.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cl)c3C2=O)c(OC)c1.Nc1cc([N+](=O)[O-])ccc1Br.[H]/N=C(\OC(C)(C)C)C(Cl)(Cl)Cl
InChIInChI=1S/C21H16ClF2N3O3.C12H15BrN2O4.C12H14N2O4.C12H16N2O2.C10H13BrN2O2.C6H5BrN2O2.C6H10Cl3NO.C2H3ClO2.CH4O/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;1-12(2,3)14(11(16)19-4)10-7-8(15(17)18)5-6-9(10)13;1-12(2)7-8-4-5-9(14(16)17)6-10(8)13(12)11(15)18-3;1-12(2)7-8-4-5-9(13)6-10(8)14(12)11(15)16-3;1-10(2,3)12-9-6-7(13(14)15)4-5-8(9)11;7-5-2-1-4(9(10)11)3-6(5)8;1-5(2,3)11-4(10)6(7,8)9;1-5-2(3)4;1-2/h3-8H,9-10H2,1-2H3;5-7H,1-4H3;4-6H,7H2,1-3H3;4-6H,7,13H2,1-3H3;4-6,12H,1-3H3;1-3H,8H2;10H,1-3H3;1H3;2H,1H3/b;;;;;;10-4-;;
InChIKeyLFCRIXDKCYIENX-KXTZUFOZSA-N
MW2068.72 g/mol
LogP21.91
Rot. Bonds11

About 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

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 (PubChem CID 159332363) has the molecular formula C82H96Br3Cl5F2N14O21 and a molecular weight of 2068.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID159332363
Molecular FormulaC82H96Br3Cl5F2N14O21
Molecular Weight2068.72 g/mol
Exact Mass2062.28
IUPAC Name2-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
SMILESCC(C)(C)Nc1cc([N+](=O)[O-])ccc1Br.CO.COC(=O)Cl.COC(=O)N(c1cc([N+](=O)[O-])ccc1Br)C(C)(C)C.COC(=O)N1c2cc(N)ccc2CC1(C)C.COC(=O)N1c2cc([N+](=O)[O-])ccc2CC1(C)C.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cl)c3C2=O)c(OC)c1.Nc1cc([N+](=O)[O-])ccc1Br.[H]/N=C(\OC(C)(C)C)C(Cl)(Cl)Cl
InChIInChI=1S/C21H16ClF2N3O3.C12H15BrN2O4.C12H14N2O4.C12H16N2O2.C10H13BrN2O2.C6H5BrN2O2.C6H10Cl3NO.C2H3ClO2.CH4O/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;1-12(2,3)14(11(16)19-4)10-7-8(15(17)18)5-6-9(10)13;1-12(2)7-8-4-5-9(14(16)17)6-10(8)13(12)11(15)18-3;1-12(2)7-8-4-5-9(13)6-10(8)14(12)11(15)16-3;1-10(2,3)12-9-6-7(13(14)15)4-5-8(9)11;7-5-2-1-4(9(10)11)3-6(5)8;1-5(2,3)11-4(10)6(7,8)9;1-5-2(3)4;1-2/h3-8H,9-10H2,1-2H3;5-7H,1-4H3;4-6H,7H2,1-3H3;4-6H,7,13H2,1-3H3;4-6,12H,1-3H3;1-3H,8H2;10H,1-3H3;1H3;2H,1H3/b;;;;;;10-4-;;
InChIKeyLFCRIXDKCYIENX-KXTZUFOZSA-N
XLogP21.91
TPSA469.41 Ų
H-Bond Donors5
H-Bond Acceptors27
Rotatable Bonds11
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002068.72
LogP ≤ 521.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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)-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
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
CID 159294522
CID 159294522
CID 159765257
CID 159765257
CID 160971422
CID 160971422

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)Nc1cc([N+](=O)[O-])ccc1Br.CO.COC(=O)Cl.COC(=O)N(c1cc([N+](=O)[O-])ccc1Br)C(C)(C)C.COC(=O)N1c2cc(N)ccc2CC1(C)C.COC(=O)N1c2cc([N+](=O)[O-])ccc2CC1(C)C.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cl)c3C2=O)c(OC)c1.Nc1cc([N+](=O)[O-])ccc1Br.[H]/N=C(\OC(C)(C)C)C(Cl)(Cl)Cl.
What is the InChIKey of 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?
The InChIKey is LFCRIXDKCYIENX-KXTZUFOZSA-N. The full InChI is InChI=1S/C21H16ClF2N3O3.C12H15BrN2O4.C12H14N2O4.C12H16N2O2.C10H13BrN2O2.C6H5BrN2O2.C6H10Cl3NO.C2H3ClO2.CH4O/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;1-12(2,3)14(11(16)19-4)10-7-8(15(17)18)5-6-9(10)13;1-12(2)7-8-4-5-9(14(16)17)6-10(8)13(12)11(15)18-3;1-12(2)7-8-4-5-9(13)6-10(8)14(12)11(15)16-3;1-10(2,3)12-9-6-7(13(14)15)4-5-8(9)11;7-5-2-1-4(9(10)11)3-6(5)8;1-5(2,3)11-4(10)6(7,8)9;1-5-2(3)4;1-2/h3-8H,9-10H2,1-2H3;5-7H,1-4H3;4-6H,7H2,1-3H3;4-6H,7,13H2,1-3H3;4-6,12H,1-3H3;1-3H,8H2;10H,1-3H3;1H3;2H,1H3/b;;;;;;10-4-;;.
What are the key properties of 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?
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 has a molecular weight of 2068.72 g/mol, XLogP of 21.91, 11 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159332363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).