2-oxo-3H-benzimidazole-1-carbonyl chloride

C8H5ClN2O2 — CID 10584064

IUPAC2-oxo-3H-benzimidazole-1-carbonyl chloride
SMILESO=C(Cl)n1c(=O)[nH]c2ccccc21
InChIInChI=1S/C8H5ClN2O2/c9-7(12)11-6-4-2-1-3-5(6)10-8(11)13/h1-4H,(H,10,13)
InChIKeyWPWFNAFNXXIJRV-UHFFFAOYSA-N
MW196.59 g/mol
LogP1.54
Rot. Bonds

About 2-oxo-3H-benzimidazole-1-carbonyl chloride

2-oxo-3H-benzimidazole-1-carbonyl chloride (PubChem CID 10584064) has the molecular formula C8H5ClN2O2 and a molecular weight of 196.59 g/mol. Its IUPAC name is 2-oxo-3H-benzimidazole-1-carbonyl chloride.

Molecular Properties

Compound Name2-oxo-3H-benzimidazole-1-carbonyl chloride
PubChem CID10584064
Molecular FormulaC8H5ClN2O2
Molecular Weight196.59 g/mol
Exact Mass196.00
IUPAC Name2-oxo-3H-benzimidazole-1-carbonyl chloride
SMILESO=C(Cl)n1c(=O)[nH]c2ccccc21
InChIInChI=1S/C8H5ClN2O2/c9-7(12)11-6-4-2-1-3-5(6)10-8(11)13/h1-4H,(H,10,13)
InChIKeyWPWFNAFNXXIJRV-UHFFFAOYSA-N
XLogP1.54
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.59
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

2-oxo-3H-benzimidazole-1-carboxamide;hydrochloride
CID 68841950
6-methyl-2-oxo-3H-benzimidazole-1-carbonyl chloride
CID 21444777
5-methyl-2-oxo-3H-benzimidazole-1-carbonyl chloride
CID 21444849
[(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl] 2-oxo-3H-benzimidazole-1-carboxylate
CID 14762809
N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-oxo-3H-benzimidazole-1-carboxamide
CID 14762870
2-(4-chlorophenyl)-2-[(2-oxo-3H-benzimidazole-1-carbonyl)amino]acetic acid
CID 21444852
[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] 2-oxo-3H-benzimidazole-1-carboxylate
CID 14762847
3-[(4-chlorophenyl)methyl]-1H-benzimidazol-2-one
CID 4681038
2-piperidin-1-ylethyl 2-oxo-3H-benzimidazole-1-carboxylate;hydrochloride
CID 70085815
1,5-dioxo-6H-pyrazolo[1,2-a][1,2,4]benzotriazine-2-carboxylic acid
CID 23467554
N-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]-2-phenylacetamide
CID 110400739
(6-methoxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-oxo-3H-benzimidazole-1-carboxylate;hydrochloride
CID 68933128

Frequently Asked Questions

What is the IUPAC name of 2-oxo-3H-benzimidazole-1-carbonyl chloride?
The IUPAC name of 2-oxo-3H-benzimidazole-1-carbonyl chloride (CID 10584064) is 2-oxo-3H-benzimidazole-1-carbonyl chloride.
What is the SMILES notation for 2-oxo-3H-benzimidazole-1-carbonyl chloride?
The canonical SMILES for 2-oxo-3H-benzimidazole-1-carbonyl chloride is O=C(Cl)n1c(=O)[nH]c2ccccc21.
What is the InChIKey of 2-oxo-3H-benzimidazole-1-carbonyl chloride?
The InChIKey is WPWFNAFNXXIJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN2O2/c9-7(12)11-6-4-2-1-3-5(6)10-8(11)13/h1-4H,(H,10,13).
What are the key properties of 2-oxo-3H-benzimidazole-1-carbonyl chloride?
2-oxo-3H-benzimidazole-1-carbonyl chloride has a molecular weight of 196.59 g/mol, XLogP of 1.54, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-3H-benzimidazole-1-carbonyl chloride is sourced from PubChem (CID 10584064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).