2-(1H-pyrrol-2-yl)-1H-benzimidazole-4-carboxylic acid

C12H9N3O2 — CID 66984814

IUPAC2-(1H-pyrrol-2-yl)-1H-benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cccc2[nH]c(-c3ccc[nH]3)nc12
InChIInChI=1S/C12H9N3O2/c16-12(17)7-3-1-4-8-10(7)15-11(14-8)9-5-2-6-13-9/h1-6,13H,(H,14,15)(H,16,17)
InChIKeyUQQQYIYIJXSWPY-UHFFFAOYSA-N
MW227.22 g/mol
LogP2.26
Rot. Bonds2

About 2-(1H-pyrrol-2-yl)-1H-benzimidazole-4-carboxylic acid

2-(1H-pyrrol-2-yl)-1H-benzimidazole-4-carboxylic acid (PubChem CID 66984814) has the molecular formula C12H9N3O2 and a molecular weight of 227.22 g/mol. Its IUPAC name is 2-(1H-pyrrol-2-yl)-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(1H-pyrrol-2-yl)-1H-benzimidazole-4-carboxylic acid
PubChem CID66984814
Molecular FormulaC12H9N3O2
Molecular Weight227.22 g/mol
Exact Mass227.07
IUPAC Name2-(1H-pyrrol-2-yl)-1H-benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cccc2[nH]c(-c3ccc[nH]3)nc12
InChIInChI=1S/C12H9N3O2/c16-12(17)7-3-1-4-8-10(7)15-11(14-8)9-5-2-6-13-9/h1-6,13H,(H,14,15)(H,16,17)
InChIKeyUQQQYIYIJXSWPY-UHFFFAOYSA-N
XLogP2.26
TPSA81.77 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-carboxy-1H-benzimidazol-2-yl)-1H-benzimidazole-4-carboxylic acid
CID 67915177
2-(2-oxo-1H-pyridin-4-yl)-1H-benzimidazole-4-carboxylic acid
CID 114039773
2-(3-methylphenyl)-1H-benzimidazole-4-carboxylic acid
CID 63032812
2-pyrazin-2-yl-1H-benzimidazole-4-carboxylic acid
CID 63032968
2-sulfamoyl-1H-benzimidazole-4-carboxylic acid
CID 18355034
2-(3-methylthiophen-2-yl)-1H-benzimidazole-4-carboxylic acid
CID 63032984
2-(2-chlorofuran-3-yl)-1H-benzimidazole-4-carboxylic acid
CID 106688351
2-(2-fluoro-3-methylphenyl)-1H-benzimidazole-4-carboxylic acid
CID 81477808
2-(4-ethoxyphenyl)-1H-benzimidazole-4-carboxylic acid
CID 63030910
2-(1,5-dimethylpyrazol-4-yl)-1H-benzimidazole-4-carboxylic acid
CID 55150088
2-(hydroxymethyl)-1H-benzimidazole-4-carboxylic acid
CID 19759729
2-(2-methylsulfanylphenyl)-1H-benzimidazole-4-carboxylic acid
CID 79217954

Frequently Asked Questions

What is the IUPAC name of 2-(1H-pyrrol-2-yl)-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 2-(1H-pyrrol-2-yl)-1H-benzimidazole-4-carboxylic acid (CID 66984814) is 2-(1H-pyrrol-2-yl)-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-(1H-pyrrol-2-yl)-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-(1H-pyrrol-2-yl)-1H-benzimidazole-4-carboxylic acid is O=C(O)c1cccc2[nH]c(-c3ccc[nH]3)nc12.
What is the InChIKey of 2-(1H-pyrrol-2-yl)-1H-benzimidazole-4-carboxylic acid?
The InChIKey is UQQQYIYIJXSWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2/c16-12(17)7-3-1-4-8-10(7)15-11(14-8)9-5-2-6-13-9/h1-6,13H,(H,14,15)(H,16,17).
What are the key properties of 2-(1H-pyrrol-2-yl)-1H-benzimidazole-4-carboxylic acid?
2-(1H-pyrrol-2-yl)-1H-benzimidazole-4-carboxylic acid has a molecular weight of 227.22 g/mol, XLogP of 2.26, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-pyrrol-2-yl)-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 66984814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).