2-[(4-amino-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid;2,3-diaminobenzoic acid;3-nitrobenzene-1,2-diamine;2-[(4-nitro-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid

C45H39N15O10 — CID 158733178

IUPAC2-[(4-amino-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid;2,3-diaminobenzoic acid;3-nitrobenzene-1,2-diamine;2-[(4-nitro-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid
SMILESNc1cccc(C(=O)O)c1N.Nc1cccc([N+](=O)[O-])c1N.Nc1cccc2[nH]c(Cc3nc4c(C(=O)O)cccc4[nH]3)nc12.O=C(O)c1cccc2[nH]c(Cc3nc4c([N+](=O)[O-])cccc4[nH]3)nc12
InChIInChI=1S/C16H11N5O4.C16H13N5O2.C7H8N2O2.C6H7N3O2/c22-16(23)8-3-1-4-9-14(8)19-12(17-9)7-13-18-10-5-2-6-11(21(24)25)15(10)20-13;17-9-4-2-6-11-15(9)21-13(19-11)7-12-18-10-5-1-3-8(16(22)23)14(10)20-12;8-5-3-1-2-4(6(5)9)7(10)11;7-4-2-1-3-5(6(4)8)9(10)11/h1-6H,7H2,(H,17,19)(H,18,20)(H,22,23);1-6H,7,17H2,(H,18,20)(H,19,21)(H,22,23);1-3H,8-9H2,(H,10,11);1-3H,7-8H2
InChIKeyILIUIPYTBBRCFN-UHFFFAOYSA-N
MW949.90 g/mol
LogP6.26
Rot. Bonds9

About 2-[(4-amino-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid;2,3-diaminobenzoic acid;3-nitrobenzene-1,2-diamine;2-[(4-nitro-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid

2-[(4-amino-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid;2,3-diaminobenzoic acid;3-nitrobenzene-1,2-diamine;2-[(4-nitro-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid (PubChem CID 158733178) has the molecular formula C45H39N15O10 and a molecular weight of 949.90 g/mol. Its IUPAC name is 2-[(4-amino-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid;2,3-diaminobenzoic acid;3-nitrobenzene-1,2-diamine;2-[(4-nitro-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(4-amino-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid;2,3-diaminobenzoic acid;3-nitrobenzene-1,2-diamine;2-[(4-nitro-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid
PubChem CID158733178
Molecular FormulaC45H39N15O10
Molecular Weight949.90 g/mol
Exact Mass949.30
IUPAC Name2-[(4-amino-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid;2,3-diaminobenzoic acid;3-nitrobenzene-1,2-diamine;2-[(4-nitro-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid
SMILESNc1cccc(C(=O)O)c1N.Nc1cccc([N+](=O)[O-])c1N.Nc1cccc2[nH]c(Cc3nc4c(C(=O)O)cccc4[nH]3)nc12.O=C(O)c1cccc2[nH]c(Cc3nc4c([N+](=O)[O-])cccc4[nH]3)nc12
InChIInChI=1S/C16H11N5O4.C16H13N5O2.C7H8N2O2.C6H7N3O2/c22-16(23)8-3-1-4-9-14(8)19-12(17-9)7-13-18-10-5-2-6-11(21(24)25)15(10)20-13;17-9-4-2-6-11-15(9)21-13(19-11)7-12-18-10-5-1-3-8(16(22)23)14(10)20-12;8-5-3-1-2-4(6(5)9)7(10)11;7-4-2-1-3-5(6(4)8)9(10)11/h1-6H,7H2,(H,17,19)(H,18,20)(H,22,23);1-6H,7,17H2,(H,18,20)(H,19,21)(H,22,23);1-3H,8-9H2,(H,10,11);1-3H,7-8H2
InChIKeyILIUIPYTBBRCFN-UHFFFAOYSA-N
XLogP6.26
TPSA443.00 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500949.90
LogP ≤ 56.26
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

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'}

Analyze 2-[(4-amino-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid;2,3-diaminobenzoic acid;3-nitrobenzene-1,2-diamine;2-[(4-nitro-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid with MolForge

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Related Compounds

3,5-Bis(4-carboxy-1h-benzimidazol-2-yl)-1h-pyrazole
CID 136711206
2,6-Bis(benzimidazol-2-yl)pyridine-terephthalic acid-water (2/1/4)
CID 139060997
2-(4-fluoro-3-nitrophenyl)-3H-benzimidazole-5-carboxylic acid
CID 139212866
2-(4-imidazol-1-yl-3-nitrophenyl)-3H-benzimidazole-5-carboxylic acid
CID 139212868
2-(3h-Benzimidazol-4-ylamino)-3-nitrobenzoic acid
CID 11077361
2-[(4-amino-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid
CID 12051284
2-(4-nitrophenyl)-1H-benzimidazole-4-carboxylic acid
CID 16740852
2-[(4-nitro-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid
CID 22985817
2-[(4-nitro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboxylic acid
CID 22985818
2-Methyl-6-nitro-1h-benzo[d]imidazole-4-carboxylic acid
CID 46707912
2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid
CID 54364382
2-(4-carboxy-1H-benzimidazol-2-yl)-1H-benzimidazole-4-carboxylic acid
CID 67915177

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid;2,3-diaminobenzoic acid;3-nitrobenzene-1,2-diamine;2-[(4-nitro-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 2-[(4-amino-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid;2,3-diaminobenzoic acid;3-nitrobenzene-1,2-diamine;2-[(4-nitro-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid (CID 158733178) is 2-[(4-amino-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid;2,3-diaminobenzoic acid;3-nitrobenzene-1,2-diamine;2-[(4-nitro-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-[(4-amino-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid;2,3-diaminobenzoic acid;3-nitrobenzene-1,2-diamine;2-[(4-nitro-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-[(4-amino-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid;2,3-diaminobenzoic acid;3-nitrobenzene-1,2-diamine;2-[(4-nitro-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid is Nc1cccc(C(=O)O)c1N.Nc1cccc([N+](=O)[O-])c1N.Nc1cccc2[nH]c(Cc3nc4c(C(=O)O)cccc4[nH]3)nc12.O=C(O)c1cccc2[nH]c(Cc3nc4c([N+](=O)[O-])cccc4[nH]3)nc12.
What is the InChIKey of 2-[(4-amino-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid;2,3-diaminobenzoic acid;3-nitrobenzene-1,2-diamine;2-[(4-nitro-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid?
The InChIKey is ILIUIPYTBBRCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N5O4.C16H13N5O2.C7H8N2O2.C6H7N3O2/c22-16(23)8-3-1-4-9-14(8)19-12(17-9)7-13-18-10-5-2-6-11(21(24)25)15(10)20-13;17-9-4-2-6-11-15(9)21-13(19-11)7-12-18-10-5-1-3-8(16(22)23)14(10)20-12;8-5-3-1-2-4(6(5)9)7(10)11;7-4-2-1-3-5(6(4)8)9(10)11/h1-6H,7H2,(H,17,19)(H,18,20)(H,22,23);1-6H,7,17H2,(H,18,20)(H,19,21)(H,22,23);1-3H,8-9H2,(H,10,11);1-3H,7-8H2.
What are the key properties of 2-[(4-amino-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid;2,3-diaminobenzoic acid;3-nitrobenzene-1,2-diamine;2-[(4-nitro-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid?
2-[(4-amino-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid;2,3-diaminobenzoic acid;3-nitrobenzene-1,2-diamine;2-[(4-nitro-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid has a molecular weight of 949.90 g/mol, XLogP of 6.26, 9 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid;2,3-diaminobenzoic acid;3-nitrobenzene-1,2-diamine;2-[(4-nitro-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 158733178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).