4-(6-amino-1H-benzimidazol-2-yl)benzoic acid;dihydrochloride

C14H13Cl2N3O2 — CID 17385553

IUPAC4-(6-amino-1H-benzimidazol-2-yl)benzoic acid;dihydrochloride
SMILESCl.Cl.Nc1ccc2nc(-c3ccc(C(=O)O)cc3)[nH]c2c1
InChIInChI=1S/C14H11N3O2.2ClH/c15-10-5-6-11-12(7-10)17-13(16-11)8-1-3-9(4-2-8)14(18)19;;/h1-7H,15H2,(H,16,17)(H,18,19);2*1H
InChIKeyAGCMIBRHOJSEFV-UHFFFAOYSA-N
MW326.18 g/mol
LogP3.35
Rot. Bonds2

About 4-(6-amino-1H-benzimidazol-2-yl)benzoic acid;dihydrochloride

4-(6-amino-1H-benzimidazol-2-yl)benzoic acid;dihydrochloride (PubChem CID 17385553) has the molecular formula C14H13Cl2N3O2 and a molecular weight of 326.18 g/mol. Its IUPAC name is 4-(6-amino-1H-benzimidazol-2-yl)benzoic acid;dihydrochloride.

Molecular Properties

Compound Name4-(6-amino-1H-benzimidazol-2-yl)benzoic acid;dihydrochloride
PubChem CID17385553
Molecular FormulaC14H13Cl2N3O2
Molecular Weight326.18 g/mol
Exact Mass325.04
IUPAC Name4-(6-amino-1H-benzimidazol-2-yl)benzoic acid;dihydrochloride
SMILESCl.Cl.Nc1ccc2nc(-c3ccc(C(=O)O)cc3)[nH]c2c1
InChIInChI=1S/C14H11N3O2.2ClH/c15-10-5-6-11-12(7-10)17-13(16-11)8-1-3-9(4-2-8)14(18)19;;/h1-7H,15H2,(H,16,17)(H,18,19);2*1H
InChIKeyAGCMIBRHOJSEFV-UHFFFAOYSA-N
XLogP3.35
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.18
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-aminophenyl)-3H-benzimidazole-5-carboxylic acid
CID 774873
4-[6-[2-(4-carboxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoic acid
CID 1211927
2-(4-aminophenyl)-3H-benzimidazol-5-amine;benzene-1,4-dicarboxamide
CID 174846726
2-[4-[4-(6-amino-1H-benzimidazol-2-yl)phenyl]phenyl]-3H-benzimidazol-5-amine
CID 3091495
4-aminobenzoic acid;4-nitrobenzene-1,2-diamine;4-(6-nitro-1H-benzimidazol-2-yl)aniline
CID 160698516
4-(6-amino-1H-benzimidazol-2-yl)phenol
CID 763218
1-[2-(4-aminophenyl)-3H-benzimidazol-5-yl]-2,2-dimethylpropan-1-one
CID 58408811
2-(4-hydroxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 162148176
4-(6-amino-1H-benzimidazol-2-yl)phenol dichloride
CID 135987130
furan-3-carboxylic acid;2-pyridin-4-yl-3H-benzimidazol-5-amine
CID 134366826
2-[3-(6-carboxy-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-carboxylic acid;hydrochloride
CID 2728750
methyl 2-(4-aminophenyl)-3H-benzimidazole-5-carboxylate
CID 4915421

Frequently Asked Questions

What is the IUPAC name of 4-(6-amino-1H-benzimidazol-2-yl)benzoic acid;dihydrochloride?
The IUPAC name of 4-(6-amino-1H-benzimidazol-2-yl)benzoic acid;dihydrochloride (CID 17385553) is 4-(6-amino-1H-benzimidazol-2-yl)benzoic acid;dihydrochloride.
What is the SMILES notation for 4-(6-amino-1H-benzimidazol-2-yl)benzoic acid;dihydrochloride?
The canonical SMILES for 4-(6-amino-1H-benzimidazol-2-yl)benzoic acid;dihydrochloride is Cl.Cl.Nc1ccc2nc(-c3ccc(C(=O)O)cc3)[nH]c2c1.
What is the InChIKey of 4-(6-amino-1H-benzimidazol-2-yl)benzoic acid;dihydrochloride?
The InChIKey is AGCMIBRHOJSEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2.2ClH/c15-10-5-6-11-12(7-10)17-13(16-11)8-1-3-9(4-2-8)14(18)19;;/h1-7H,15H2,(H,16,17)(H,18,19);2*1H.
What are the key properties of 4-(6-amino-1H-benzimidazol-2-yl)benzoic acid;dihydrochloride?
4-(6-amino-1H-benzimidazol-2-yl)benzoic acid;dihydrochloride has a molecular weight of 326.18 g/mol, XLogP of 3.35, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-amino-1H-benzimidazol-2-yl)benzoic acid;dihydrochloride is sourced from PubChem (CID 17385553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).