1H-benzimidazole-4-carboxylic acid;2,3-diaminobenzoic acid

C15H14N4O4 — CID 174935397

IUPAC1H-benzimidazole-4-carboxylic acid;2,3-diaminobenzoic acid
SMILESNc1cccc(C(=O)O)c1N.O=C(O)c1cccc2[nH]cnc12
InChIInChI=1S/C8H6N2O2.C7H8N2O2/c11-8(12)5-2-1-3-6-7(5)10-4-9-6;8-5-3-1-2-4(6(5)9)7(10)11/h1-4H,(H,9,10)(H,11,12);1-3H,8-9H2,(H,10,11)
InChIKeyXSAJSPFLXAASLG-UHFFFAOYSA-N
MW314.30 g/mol
LogP1.81
Rot. Bonds2

About 1H-benzimidazole-4-carboxylic acid;2,3-diaminobenzoic acid

1H-benzimidazole-4-carboxylic acid;2,3-diaminobenzoic acid (PubChem CID 174935397) has the molecular formula C15H14N4O4 and a molecular weight of 314.30 g/mol. Its IUPAC name is 1H-benzimidazole-4-carboxylic acid;2,3-diaminobenzoic acid.

Molecular Properties

Compound Name1H-benzimidazole-4-carboxylic acid;2,3-diaminobenzoic acid
PubChem CID174935397
Molecular FormulaC15H14N4O4
Molecular Weight314.30 g/mol
Exact Mass314.10
IUPAC Name1H-benzimidazole-4-carboxylic acid;2,3-diaminobenzoic acid
SMILESNc1cccc(C(=O)O)c1N.O=C(O)c1cccc2[nH]cnc12
InChIInChI=1S/C8H6N2O2.C7H8N2O2/c11-8(12)5-2-1-3-6-7(5)10-4-9-6;8-5-3-1-2-4(6(5)9)7(10)11/h1-4H,(H,9,10)(H,11,12);1-3H,8-9H2,(H,10,11)
InChIKeyXSAJSPFLXAASLG-UHFFFAOYSA-N
XLogP1.81
TPSA155.32 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 51.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1H-benzimidazole-4-carboxylic acid
CID 2771758
1-deuteriobenzimidazole-4-carboxylic acid
CID 175827342
lithium 1H-benzimidazole-4-carboxylate
CID 141288016
bis(1H-benzimidazol-4-yl)methanethione
CID 174817442
N-methyl-N-phenyl-1H-benzimidazole-4-carboxamide
CID 110700901
2-aminobenzene-1,3-dicarboxylic acid;cobalt
CID 174944347
6-iodo-1H-benzimidazole-4-carboxylic acid
CID 131078743
N-(4-aminobutan-2-yl)-1H-benzimidazole-4-carboxamide
CID 91470485
3-amino-1H-indole-4-carboxylic acid
CID 83481883
N-(1-azabicyclo[3.3.1]nonan-5-yl)-1H-benzimidazole-4-carboxamide
CID 91341910
1H-benzimidazol-4-ol;hydrobromide
CID 23367367
3-piperidin-1-ylpropyl 1H-benzimidazole-4-carboxylate
CID 15544726

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole-4-carboxylic acid;2,3-diaminobenzoic acid?
The IUPAC name of 1H-benzimidazole-4-carboxylic acid;2,3-diaminobenzoic acid (CID 174935397) is 1H-benzimidazole-4-carboxylic acid;2,3-diaminobenzoic acid.
What is the SMILES notation for 1H-benzimidazole-4-carboxylic acid;2,3-diaminobenzoic acid?
The canonical SMILES for 1H-benzimidazole-4-carboxylic acid;2,3-diaminobenzoic acid is Nc1cccc(C(=O)O)c1N.O=C(O)c1cccc2[nH]cnc12.
What is the InChIKey of 1H-benzimidazole-4-carboxylic acid;2,3-diaminobenzoic acid?
The InChIKey is XSAJSPFLXAASLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O2.C7H8N2O2/c11-8(12)5-2-1-3-6-7(5)10-4-9-6;8-5-3-1-2-4(6(5)9)7(10)11/h1-4H,(H,9,10)(H,11,12);1-3H,8-9H2,(H,10,11).
What are the key properties of 1H-benzimidazole-4-carboxylic acid;2,3-diaminobenzoic acid?
1H-benzimidazole-4-carboxylic acid;2,3-diaminobenzoic acid has a molecular weight of 314.30 g/mol, XLogP of 1.81, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazole-4-carboxylic acid;2,3-diaminobenzoic acid is sourced from PubChem (CID 174935397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).