4-amino-3-(methylamino)benzoic acid;(2,3-dimethylbenzimidazol-5-yl)methanamine;(2,3-dimethylbenzimidazol-5-yl)methanol;3-fluoro-4-nitrobenzoic acid;3-(methylamino)-4-nitrobenzoic acid;methyl 2,3-dimethylbenzimidazole-5-carboxylate

C54H59FN12O13 — CID 159645788

IUPAC4-amino-3-(methylamino)benzoic acid;(2,3-dimethylbenzimidazol-5-yl)methanamine;(2,3-dimethylbenzimidazol-5-yl)methanol;3-fluoro-4-nitrobenzoic acid;3-(methylamino)-4-nitrobenzoic acid;methyl 2,3-dimethylbenzimidazole-5-carboxylate
SMILESCNc1cc(C(=O)O)ccc1N.CNc1cc(C(=O)O)ccc1[N+](=O)[O-].COC(=O)c1ccc2nc(C)n(C)c2c1.Cc1nc2ccc(CN)cc2n1C.Cc1nc2ccc(CO)cc2n1C.O=C(O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C11H12N2O2.C10H13N3.C10H12N2O.C8H8N2O4.C8H10N2O2.C7H4FNO4/c1-7-12-9-5-4-8(11(14)15-3)6-10(9)13(7)2;1-7-12-9-4-3-8(6-11)5-10(9)13(7)2;1-7-11-9-4-3-8(6-13)5-10(9)12(7)2;1-9-6-4-5(8(11)12)2-3-7(6)10(13)14;1-10-7-4-5(8(11)12)2-3-6(7)9;8-5-3-4(7(10)11)1-2-6(5)9(12)13/h4-6H,1-3H3;3-5H,6,11H2,1-2H3;3-5,13H,6H2,1-2H3;2-4,9H,1H3,(H,11,12);2-4,10H,9H2,1H3,(H,11,12);1-3H,(H,10,11)
InChIKeyMQYASMNQWLKILL-UHFFFAOYSA-N
MW1103.13 g/mol
LogP8.16
Rot. Bonds10

About 4-amino-3-(methylamino)benzoic acid;(2,3-dimethylbenzimidazol-5-yl)methanamine;(2,3-dimethylbenzimidazol-5-yl)methanol;3-fluoro-4-nitrobenzoic acid;3-(methylamino)-4-nitrobenzoic acid;methyl 2,3-dimethylbenzimidazole-5-carboxylate

4-amino-3-(methylamino)benzoic acid;(2,3-dimethylbenzimidazol-5-yl)methanamine;(2,3-dimethylbenzimidazol-5-yl)methanol;3-fluoro-4-nitrobenzoic acid;3-(methylamino)-4-nitrobenzoic acid;methyl 2,3-dimethylbenzimidazole-5-carboxylate (PubChem CID 159645788) has the molecular formula C54H59FN12O13 and a molecular weight of 1103.13 g/mol. Its IUPAC name is 4-amino-3-(methylamino)benzoic acid;(2,3-dimethylbenzimidazol-5-yl)methanamine;(2,3-dimethylbenzimidazol-5-yl)methanol;3-fluoro-4-nitrobenzoic acid;3-(methylamino)-4-nitrobenzoic acid;methyl 2,3-dimethylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Name4-amino-3-(methylamino)benzoic acid;(2,3-dimethylbenzimidazol-5-yl)methanamine;(2,3-dimethylbenzimidazol-5-yl)methanol;3-fluoro-4-nitrobenzoic acid;3-(methylamino)-4-nitrobenzoic acid;methyl 2,3-dimethylbenzimidazole-5-carboxylate
PubChem CID159645788
Molecular FormulaC54H59FN12O13
Molecular Weight1103.13 g/mol
Exact Mass1102.43
IUPAC Name4-amino-3-(methylamino)benzoic acid;(2,3-dimethylbenzimidazol-5-yl)methanamine;(2,3-dimethylbenzimidazol-5-yl)methanol;3-fluoro-4-nitrobenzoic acid;3-(methylamino)-4-nitrobenzoic acid;methyl 2,3-dimethylbenzimidazole-5-carboxylate
SMILESCNc1cc(C(=O)O)ccc1N.CNc1cc(C(=O)O)ccc1[N+](=O)[O-].COC(=O)c1ccc2nc(C)n(C)c2c1.Cc1nc2ccc(CN)cc2n1C.Cc1nc2ccc(CO)cc2n1C.O=C(O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C11H12N2O2.C10H13N3.C10H12N2O.C8H8N2O4.C8H10N2O2.C7H4FNO4/c1-7-12-9-5-4-8(11(14)15-3)6-10(9)13(7)2;1-7-12-9-4-3-8(6-11)5-10(9)13(7)2;1-7-11-9-4-3-8(6-13)5-10(9)12(7)2;1-9-6-4-5(8(11)12)2-3-7(6)10(13)14;1-10-7-4-5(8(11)12)2-3-6(7)9;8-5-3-4(7(10)11)1-2-6(5)9(12)13/h4-6H,1-3H3;3-5H,6,11H2,1-2H3;3-5,13H,6H2,1-2H3;2-4,9H,1H3,(H,11,12);2-4,10H,9H2,1H3,(H,11,12);1-3H,(H,10,11)
InChIKeyMQYASMNQWLKILL-UHFFFAOYSA-N
XLogP8.16
TPSA374.27 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds10
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001103.13
LogP ≤ 58.16
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-Amino-phenyl)-1-{3-[2-(4-fluoro-phenyl)-5-trifluoromethyl-benzoimidazol-1-yl]-propyl}-1H-benzoimidazole-5-carboxylic acid
CID 16745863
Ethyl 1-(2-hydroxyethyl)-2-(4-nitrophenyl)benzimidazole-5-carboxylate
CID 73333803
Ethyl 2-(4-nitrophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-benzimidazole-5-carboxylate
CID 90682071
Methyl 1-butyl-2-[2-(2-fluorophenyl)-1-propan-2-ylbenzimidazol-5-yl]benzimidazole-5-carboxylate
CID 12123914
Methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-fluorophenyl)-3-(2-methoxyethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate
CID 58217318
Methyl 2-[1-(5,7-difluoro-3-methyl-1,2-dihydrobenzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carboxylate
CID 141992273
3-methyl-2-[(4,5,7-trifluoro-2,3-dihydro-1H-benzimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid
CID 141992282
2-[1-(4,6-difluoro-2,3-dihydro-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carboxylic acid
CID 141992317
2-[4-[[2-(4-Acetamidopiperidin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-6-fluorocyclohexa-1,5-dien-1-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
CID 142999641
2-[(3S)-3-aminopyrrolidin-1-yl]-1-[[2-[1-[1-[5-carboxy-1-[[2-(1,1-difluoroethyl)phenyl]methyl]benzimidazol-2-yl]pyrrolidin-2-yl]-2-fluoropropan-2-yl]phenyl]methyl]benzimidazole-5-carboxylic acid
CID 145529902
1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-cyclopropylpyrrolidine-3-carboxamide;2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carboxylic acid
CID 157135676
carbononitridic bromide;cobalt;N-cyclohexyl-4-fluoro-2-methylaniline;1,4-difluoro-2-nitrobenzene;ethane;ethyl 4-aminocyclohexane-1-carboxylate;ethyl 4-(2-amino-5-fluorobenzimidazol-1-yl)cyclohexane-1-carboxylate;ethyl 4-[5-fluoro-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]cyclohexane-1-carboxylate;N-[5-fluoro-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;methane;3-(trifluoromethyl)benzoic acid
CID 157366581

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(methylamino)benzoic acid;(2,3-dimethylbenzimidazol-5-yl)methanamine;(2,3-dimethylbenzimidazol-5-yl)methanol;3-fluoro-4-nitrobenzoic acid;3-(methylamino)-4-nitrobenzoic acid;methyl 2,3-dimethylbenzimidazole-5-carboxylate?
The IUPAC name of 4-amino-3-(methylamino)benzoic acid;(2,3-dimethylbenzimidazol-5-yl)methanamine;(2,3-dimethylbenzimidazol-5-yl)methanol;3-fluoro-4-nitrobenzoic acid;3-(methylamino)-4-nitrobenzoic acid;methyl 2,3-dimethylbenzimidazole-5-carboxylate (CID 159645788) is 4-amino-3-(methylamino)benzoic acid;(2,3-dimethylbenzimidazol-5-yl)methanamine;(2,3-dimethylbenzimidazol-5-yl)methanol;3-fluoro-4-nitrobenzoic acid;3-(methylamino)-4-nitrobenzoic acid;methyl 2,3-dimethylbenzimidazole-5-carboxylate.
What is the SMILES notation for 4-amino-3-(methylamino)benzoic acid;(2,3-dimethylbenzimidazol-5-yl)methanamine;(2,3-dimethylbenzimidazol-5-yl)methanol;3-fluoro-4-nitrobenzoic acid;3-(methylamino)-4-nitrobenzoic acid;methyl 2,3-dimethylbenzimidazole-5-carboxylate?
The canonical SMILES for 4-amino-3-(methylamino)benzoic acid;(2,3-dimethylbenzimidazol-5-yl)methanamine;(2,3-dimethylbenzimidazol-5-yl)methanol;3-fluoro-4-nitrobenzoic acid;3-(methylamino)-4-nitrobenzoic acid;methyl 2,3-dimethylbenzimidazole-5-carboxylate is CNc1cc(C(=O)O)ccc1N.CNc1cc(C(=O)O)ccc1[N+](=O)[O-].COC(=O)c1ccc2nc(C)n(C)c2c1.Cc1nc2ccc(CN)cc2n1C.Cc1nc2ccc(CO)cc2n1C.O=C(O)c1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of 4-amino-3-(methylamino)benzoic acid;(2,3-dimethylbenzimidazol-5-yl)methanamine;(2,3-dimethylbenzimidazol-5-yl)methanol;3-fluoro-4-nitrobenzoic acid;3-(methylamino)-4-nitrobenzoic acid;methyl 2,3-dimethylbenzimidazole-5-carboxylate?
The InChIKey is MQYASMNQWLKILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2.C10H13N3.C10H12N2O.C8H8N2O4.C8H10N2O2.C7H4FNO4/c1-7-12-9-5-4-8(11(14)15-3)6-10(9)13(7)2;1-7-12-9-4-3-8(6-11)5-10(9)13(7)2;1-7-11-9-4-3-8(6-13)5-10(9)12(7)2;1-9-6-4-5(8(11)12)2-3-7(6)10(13)14;1-10-7-4-5(8(11)12)2-3-6(7)9;8-5-3-4(7(10)11)1-2-6(5)9(12)13/h4-6H,1-3H3;3-5H,6,11H2,1-2H3;3-5,13H,6H2,1-2H3;2-4,9H,1H3,(H,11,12);2-4,10H,9H2,1H3,(H,11,12);1-3H,(H,10,11).
What are the key properties of 4-amino-3-(methylamino)benzoic acid;(2,3-dimethylbenzimidazol-5-yl)methanamine;(2,3-dimethylbenzimidazol-5-yl)methanol;3-fluoro-4-nitrobenzoic acid;3-(methylamino)-4-nitrobenzoic acid;methyl 2,3-dimethylbenzimidazole-5-carboxylate?
4-amino-3-(methylamino)benzoic acid;(2,3-dimethylbenzimidazol-5-yl)methanamine;(2,3-dimethylbenzimidazol-5-yl)methanol;3-fluoro-4-nitrobenzoic acid;3-(methylamino)-4-nitrobenzoic acid;methyl 2,3-dimethylbenzimidazole-5-carboxylate has a molecular weight of 1103.13 g/mol, XLogP of 8.16, 10 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(methylamino)benzoic acid;(2,3-dimethylbenzimidazol-5-yl)methanamine;(2,3-dimethylbenzimidazol-5-yl)methanol;3-fluoro-4-nitrobenzoic acid;3-(methylamino)-4-nitrobenzoic acid;methyl 2,3-dimethylbenzimidazole-5-carboxylate is sourced from PubChem (CID 159645788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).