2,6-dichloro-1H-benzimidazole-4-carboxylic acid

C8H4Cl2N2O2 — CID 130870211

IUPAC2,6-dichloro-1H-benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cc(Cl)cc2[nH]c(Cl)nc12
InChIInChI=1S/C8H4Cl2N2O2/c9-3-1-4(7(13)14)6-5(2-3)11-8(10)12-6/h1-2H,(H,11,12)(H,13,14)
InChIKeyFMUJCRRPGXBGSF-UHFFFAOYSA-N
MW231.04 g/mol
LogP2.57
Rot. Bonds1

About 2,6-dichloro-1H-benzimidazole-4-carboxylic acid

2,6-dichloro-1H-benzimidazole-4-carboxylic acid (PubChem CID 130870211) has the molecular formula C8H4Cl2N2O2 and a molecular weight of 231.04 g/mol. Its IUPAC name is 2,6-dichloro-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2,6-dichloro-1H-benzimidazole-4-carboxylic acid
PubChem CID130870211
Molecular FormulaC8H4Cl2N2O2
Molecular Weight231.04 g/mol
Exact Mass229.96
IUPAC Name2,6-dichloro-1H-benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cc(Cl)cc2[nH]c(Cl)nc12
InChIInChI=1S/C8H4Cl2N2O2/c9-3-1-4(7(13)14)6-5(2-3)11-8(10)12-6/h1-2H,(H,11,12)(H,13,14)
InChIKeyFMUJCRRPGXBGSF-UHFFFAOYSA-N
XLogP2.57
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.04
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(trifluoromethyl)-1H-1,3-benzodiazole-7-carboxylic acid
CID 654080
1H-benzimidazole-4-carboxylic acid
CID 2771758
(5M)-5-(2-chloro-5-fluoro-4-methylphenyl)-1H-benzimidazole-7-carboxylic acid
CID 156889995
2-Phenylbenzimidazole-4-carboxylic acid
CID 2771802
2-methyl-1H-1,3-benzodiazole-4-carboxylic acid
CID 10607360
US20230348398, Example 31
CID 156890012
6-Chloro-1H-benzoimidazole-4-carboxylic acid 1-butyl-piperidin-4-ylmethyl ester
CID 15544727
4-[(6-chloro-1H-benzimidazol-2-yl)amino]benzoic acid
CID 24816798
2-(2-Chlorophenyl)-1H-benzimidazole-5-carboxylic acid
CID 4915655
6-chloro-2-(4-phenylphenyl)-1H-benzimidazole-4-carboxylic acid
CID 46946379
6-chloro-2-(2-fluoro-4-phenylphenyl)-1H-benzimidazole-4-carboxylic acid
CID 46946580
6-chloro-2-[4-(2-fluorophenyl)phenyl]-1H-benzimidazole-4-carboxylic acid
CID 46946581

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 2,6-dichloro-1H-benzimidazole-4-carboxylic acid (CID 130870211) is 2,6-dichloro-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2,6-dichloro-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 2,6-dichloro-1H-benzimidazole-4-carboxylic acid is O=C(O)c1cc(Cl)cc2[nH]c(Cl)nc12.
What is the InChIKey of 2,6-dichloro-1H-benzimidazole-4-carboxylic acid?
The InChIKey is FMUJCRRPGXBGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Cl2N2O2/c9-3-1-4(7(13)14)6-5(2-3)11-8(10)12-6/h1-2H,(H,11,12)(H,13,14).
What are the key properties of 2,6-dichloro-1H-benzimidazole-4-carboxylic acid?
2,6-dichloro-1H-benzimidazole-4-carboxylic acid has a molecular weight of 231.04 g/mol, XLogP of 2.57, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 130870211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).