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

C9H7ClN2O2 — CID 21444849

IUPAC5-methyl-2-oxo-3H-benzimidazole-1-carbonyl chloride
SMILESCc1ccc2c(c1)[nH]c(=O)n2C(=O)Cl
InChIInChI=1S/C9H7ClN2O2/c1-5-2-3-7-6(4-5)11-9(14)12(7)8(10)13/h2-4H,1H3,(H,11,14)
InChIKeyAJPAXYIVHVBHDP-UHFFFAOYSA-N
MW210.62 g/mol
LogP1.84
Rot. Bonds

About 5-methyl-2-oxo-3H-benzimidazole-1-carbonyl chloride

5-methyl-2-oxo-3H-benzimidazole-1-carbonyl chloride (PubChem CID 21444849) has the molecular formula C9H7ClN2O2 and a molecular weight of 210.62 g/mol. Its IUPAC name is 5-methyl-2-oxo-3H-benzimidazole-1-carbonyl chloride.

Molecular Properties

Compound Name5-methyl-2-oxo-3H-benzimidazole-1-carbonyl chloride
PubChem CID21444849
Molecular FormulaC9H7ClN2O2
Molecular Weight210.62 g/mol
Exact Mass210.02
IUPAC Name5-methyl-2-oxo-3H-benzimidazole-1-carbonyl chloride
SMILESCc1ccc2c(c1)[nH]c(=O)n2C(=O)Cl
InChIInChI=1S/C9H7ClN2O2/c1-5-2-3-7-6(4-5)11-9(14)12(7)8(10)13/h2-4H,1H3,(H,11,14)
InChIKeyAJPAXYIVHVBHDP-UHFFFAOYSA-N
XLogP1.84
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.62
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-oxo-3H-benzimidazole-1-carbonyl chloride?
The IUPAC name of 5-methyl-2-oxo-3H-benzimidazole-1-carbonyl chloride (CID 21444849) is 5-methyl-2-oxo-3H-benzimidazole-1-carbonyl chloride.
What is the SMILES notation for 5-methyl-2-oxo-3H-benzimidazole-1-carbonyl chloride?
The canonical SMILES for 5-methyl-2-oxo-3H-benzimidazole-1-carbonyl chloride is Cc1ccc2c(c1)[nH]c(=O)n2C(=O)Cl.
What is the InChIKey of 5-methyl-2-oxo-3H-benzimidazole-1-carbonyl chloride?
The InChIKey is AJPAXYIVHVBHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2O2/c1-5-2-3-7-6(4-5)11-9(14)12(7)8(10)13/h2-4H,1H3,(H,11,14).
What are the key properties of 5-methyl-2-oxo-3H-benzimidazole-1-carbonyl chloride?
5-methyl-2-oxo-3H-benzimidazole-1-carbonyl chloride has a molecular weight of 210.62 g/mol, XLogP of 1.84, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-oxo-3H-benzimidazole-1-carbonyl chloride is sourced from PubChem (CID 21444849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).