1-(1H-benzimidazol-2-ylmethyl)imidazole-4-carboxylic acid

C12H10N4O2 — CID 71564696

IUPAC1-(1H-benzimidazol-2-ylmethyl)imidazole-4-carboxylic acid
SMILESO=C(O)c1cn(Cc2nc3ccccc3[nH]2)cn1
InChIInChI=1S/C12H10N4O2/c17-12(18)10-5-16(7-13-10)6-11-14-8-3-1-2-4-9(8)15-11/h1-5,7H,6H2,(H,14,15)(H,17,18)
InChIKeyORTUSENJKDGPQA-UHFFFAOYSA-N
MW242.24 g/mol
LogP1.51
Rot. Bonds3

About 1-(1H-benzimidazol-2-ylmethyl)imidazole-4-carboxylic acid

1-(1H-benzimidazol-2-ylmethyl)imidazole-4-carboxylic acid (PubChem CID 71564696) has the molecular formula C12H10N4O2 and a molecular weight of 242.24 g/mol. Its IUPAC name is 1-(1H-benzimidazol-2-ylmethyl)imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(1H-benzimidazol-2-ylmethyl)imidazole-4-carboxylic acid
PubChem CID71564696
Molecular FormulaC12H10N4O2
Molecular Weight242.24 g/mol
Exact Mass242.08
IUPAC Name1-(1H-benzimidazol-2-ylmethyl)imidazole-4-carboxylic acid
SMILESO=C(O)c1cn(Cc2nc3ccccc3[nH]2)cn1
InChIInChI=1S/C12H10N4O2/c17-12(18)10-5-16(7-13-10)6-11-14-8-3-1-2-4-9(8)15-11/h1-5,7H,6H2,(H,14,15)(H,17,18)
InChIKeyORTUSENJKDGPQA-UHFFFAOYSA-N
XLogP1.51
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]ethanone;oxalic acid
CID 121074357
2-(benzimidazol-1-yl)-1-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]ethanone;oxalic acid
CID 71780611
2-(piperidin-1-ylmethyl)-1H-benzimidazole;dihydrochloride
CID 3063303
1-[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]-2,2,2-trifluoroethanone
CID 62580521
2-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-1-phenylethanone;oxalic acid
CID 71780693
2-(1H-benzimidazol-2-yl)acetate
CID 6955878
(Z)-but-2-enedioic acid;2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1H-benzimidazole
CID 69199029
4-(1H-benzimidazol-2-ylmethyl)piperidine-1-carboxylic acid
CID 67434741
[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-pyridin-4-ylmethanone;oxalic acid
CID 71780606
4-[(3S)-1-(1H-benzimidazol-2-ylmethyl)pyrrolidin-3-yl]benzoic acid
CID 95729737
2-(1H-benzimidazol-2-ylmethylamino)acetic acid
CID 1081236
5-amino-1-(1H-benzimidazol-2-ylmethyl)triazole-4-carboxamide
CID 129451130

Frequently Asked Questions

What is the IUPAC name of 1-(1H-benzimidazol-2-ylmethyl)imidazole-4-carboxylic acid?
The IUPAC name of 1-(1H-benzimidazol-2-ylmethyl)imidazole-4-carboxylic acid (CID 71564696) is 1-(1H-benzimidazol-2-ylmethyl)imidazole-4-carboxylic acid.
What is the SMILES notation for 1-(1H-benzimidazol-2-ylmethyl)imidazole-4-carboxylic acid?
The canonical SMILES for 1-(1H-benzimidazol-2-ylmethyl)imidazole-4-carboxylic acid is O=C(O)c1cn(Cc2nc3ccccc3[nH]2)cn1.
What is the InChIKey of 1-(1H-benzimidazol-2-ylmethyl)imidazole-4-carboxylic acid?
The InChIKey is ORTUSENJKDGPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O2/c17-12(18)10-5-16(7-13-10)6-11-14-8-3-1-2-4-9(8)15-11/h1-5,7H,6H2,(H,14,15)(H,17,18).
What are the key properties of 1-(1H-benzimidazol-2-ylmethyl)imidazole-4-carboxylic acid?
1-(1H-benzimidazol-2-ylmethyl)imidazole-4-carboxylic acid has a molecular weight of 242.24 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-benzimidazol-2-ylmethyl)imidazole-4-carboxylic acid is sourced from PubChem (CID 71564696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).