1-deuteriobenzimidazole-4-carboxylic acid

C8H6N2O2 — CID 175827342

IUPAC1-deuteriobenzimidazole-4-carboxylic acid
SMILES[2H]n1cnc2c(C(=O)O)cccc21
InChIInChI=1S/C8H6N2O2/c11-8(12)5-2-1-3-6-7(5)10-4-9-6/h1-4H,(H,9,10)(H,11,12)/i/hD
InChIKeyVVQNAFBGAWCMLU-DYCDLGHISA-N
MW163.15 g/mol
LogP1.26
Rot. Bonds1

About 1-deuteriobenzimidazole-4-carboxylic acid

1-deuteriobenzimidazole-4-carboxylic acid (PubChem CID 175827342) has the molecular formula C8H6N2O2 and a molecular weight of 163.15 g/mol. Its IUPAC name is 1-deuteriobenzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-deuteriobenzimidazole-4-carboxylic acid
PubChem CID175827342
Molecular FormulaC8H6N2O2
Molecular Weight163.15 g/mol
Exact Mass163.05
IUPAC Name1-deuteriobenzimidazole-4-carboxylic acid
SMILES[2H]n1cnc2c(C(=O)O)cccc21
InChIInChI=1S/C8H6N2O2/c11-8(12)5-2-1-3-6-7(5)10-4-9-6/h1-4H,(H,9,10)(H,11,12)/i/hD
InChIKeyVVQNAFBGAWCMLU-DYCDLGHISA-N
XLogP1.26
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.15
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1H-benzimidazole-4-carboxylic acid
CID 2771758
1H-benzimidazole-4-carboxylic acid;2,3-diaminobenzoic acid
CID 174935397
lithium 1H-benzimidazole-4-carboxylate
CID 141288016
2-(4-carboxy-1H-benzimidazol-2-yl)-1H-benzimidazole-4-carboxylic acid
CID 67915177
bis(1H-benzimidazol-4-yl)methanethione
CID 174817442
N-methyl-N-phenyl-1H-benzimidazole-4-carboxamide
CID 110700901
2-(hydroxymethyl)-1H-benzimidazole-4-carboxylic acid
CID 19759729
2-(1H-pyrrol-2-yl)-1H-benzimidazole-4-carboxylic acid
CID 66984814
N-(3-methylbutyl)-1H-benzimidazole-4-carboxamide
CID 110700889
2-sulfamoyl-1H-benzimidazole-4-carboxylic acid
CID 18355034
2-tert-butyl-1H-benzimidazole-4-carboxylic acid
CID 58856136
2-propan-2-yl-1H-benzimidazole-4-carboxylic acid
CID 58932987

Frequently Asked Questions

What is the IUPAC name of 1-deuteriobenzimidazole-4-carboxylic acid?
The IUPAC name of 1-deuteriobenzimidazole-4-carboxylic acid (CID 175827342) is 1-deuteriobenzimidazole-4-carboxylic acid.
What is the SMILES notation for 1-deuteriobenzimidazole-4-carboxylic acid?
The canonical SMILES for 1-deuteriobenzimidazole-4-carboxylic acid is [2H]n1cnc2c(C(=O)O)cccc21.
What is the InChIKey of 1-deuteriobenzimidazole-4-carboxylic acid?
The InChIKey is VVQNAFBGAWCMLU-DYCDLGHISA-N. The full InChI is InChI=1S/C8H6N2O2/c11-8(12)5-2-1-3-6-7(5)10-4-9-6/h1-4H,(H,9,10)(H,11,12)/i/hD.
What are the key properties of 1-deuteriobenzimidazole-4-carboxylic acid?
1-deuteriobenzimidazole-4-carboxylic acid has a molecular weight of 163.15 g/mol, XLogP of 1.26, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-deuteriobenzimidazole-4-carboxylic acid is sourced from PubChem (CID 175827342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).