6-chloro-1H-benzimidazole-5-carboxylic acid

C8H5ClN2O2 — CID 57429095

IUPAC6-chloro-1H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1cc2nc[nH]c2cc1Cl
InChIInChI=1S/C8H5ClN2O2/c9-5-2-7-6(10-3-11-7)1-4(5)8(12)13/h1-3H,(H,10,11)(H,12,13)
InChIKeyBPGUPKNXAJTAIG-UHFFFAOYSA-N
MW196.59 g/mol
LogP1.91
Rot. Bonds1

About 6-chloro-1H-benzimidazole-5-carboxylic acid

6-chloro-1H-benzimidazole-5-carboxylic acid (PubChem CID 57429095) has the molecular formula C8H5ClN2O2 and a molecular weight of 196.59 g/mol. Its IUPAC name is 6-chloro-1H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name6-chloro-1H-benzimidazole-5-carboxylic acid
PubChem CID57429095
Molecular FormulaC8H5ClN2O2
Molecular Weight196.59 g/mol
Exact Mass196.00
IUPAC Name6-chloro-1H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1cc2nc[nH]c2cc1Cl
InChIInChI=1S/C8H5ClN2O2/c9-5-2-7-6(10-3-11-7)1-4(5)8(12)13/h1-3H,(H,10,11)(H,12,13)
InChIKeyBPGUPKNXAJTAIG-UHFFFAOYSA-N
XLogP1.91
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.59
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

6-(hydroxymethyl)-1H-benzimidazole-5-carboxylic acid
CID 130864914
6-(carbamothioylamino)-3H-benzimidazole-5-carboxylic acid
CID 169357904
6-[(4-methylphenyl)carbamoyl]-3H-benzimidazole-5-carboxylic acid
CID 123402991
(6-chloro-3H-benzimidazol-5-yl)methanol
CID 130882807
6-chloro-1H-indazole-5-carboxylic acid
CID 117110166
5-chloro-3-iodo-2H-indazole-6-carboxylic acid
CID 123135196
6-hydroxy-3H-benzimidazole-5-carboxamide
CID 130781668
6-methylsulfanyl-3H-benzimidazole-5-carbonyl chloride
CID 130999826
5-ethyl-8-oxo-1H-imidazo[4,5-g]quinoline-7-carboxylic acid
CID 14494846
6-chloro-1-ethylbenzimidazole-5-carboxylic acid
CID 112756928
2-chloro-4,5-difluorobenzoic acid;hydrochloride
CID 67860765
6-amino-1H-benzimidazol-5-ol
CID 82417589

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1H-benzimidazole-5-carboxylic acid?
The IUPAC name of 6-chloro-1H-benzimidazole-5-carboxylic acid (CID 57429095) is 6-chloro-1H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 6-chloro-1H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 6-chloro-1H-benzimidazole-5-carboxylic acid is O=C(O)c1cc2nc[nH]c2cc1Cl.
What is the InChIKey of 6-chloro-1H-benzimidazole-5-carboxylic acid?
The InChIKey is BPGUPKNXAJTAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN2O2/c9-5-2-7-6(10-3-11-7)1-4(5)8(12)13/h1-3H,(H,10,11)(H,12,13).
What are the key properties of 6-chloro-1H-benzimidazole-5-carboxylic acid?
6-chloro-1H-benzimidazole-5-carboxylic acid has a molecular weight of 196.59 g/mol, XLogP of 1.91, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 57429095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).