6-(chloromethyl)-1H-benzimidazole-4-carbonyl chloride

C9H6Cl2N2O — CID 130772160

IUPAC6-(chloromethyl)-1H-benzimidazole-4-carbonyl chloride
SMILESO=C(Cl)c1cc(CCl)cc2[nH]cnc12
InChIInChI=1S/C9H6Cl2N2O/c10-3-5-1-6(9(11)14)8-7(2-5)12-4-13-8/h1-2,4H,3H2,(H,12,13)
InChIKeyPXJLHOSBUFQPCC-UHFFFAOYSA-N
MW229.07 g/mol
LogP2.68
Rot. Bonds2

About 6-(chloromethyl)-1H-benzimidazole-4-carbonyl chloride

6-(chloromethyl)-1H-benzimidazole-4-carbonyl chloride (PubChem CID 130772160) has the molecular formula C9H6Cl2N2O and a molecular weight of 229.07 g/mol. Its IUPAC name is 6-(chloromethyl)-1H-benzimidazole-4-carbonyl chloride.

Molecular Properties

Compound Name6-(chloromethyl)-1H-benzimidazole-4-carbonyl chloride
PubChem CID130772160
Molecular FormulaC9H6Cl2N2O
Molecular Weight229.07 g/mol
Exact Mass227.99
IUPAC Name6-(chloromethyl)-1H-benzimidazole-4-carbonyl chloride
SMILESO=C(Cl)c1cc(CCl)cc2[nH]cnc12
InChIInChI=1S/C9H6Cl2N2O/c10-3-5-1-6(9(11)14)8-7(2-5)12-4-13-8/h1-2,4H,3H2,(H,12,13)
InChIKeyPXJLHOSBUFQPCC-UHFFFAOYSA-N
XLogP2.68
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.07
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-1H-benzimidazole-4-carbonyl chloride?
The IUPAC name of 6-(chloromethyl)-1H-benzimidazole-4-carbonyl chloride (CID 130772160) is 6-(chloromethyl)-1H-benzimidazole-4-carbonyl chloride.
What is the SMILES notation for 6-(chloromethyl)-1H-benzimidazole-4-carbonyl chloride?
The canonical SMILES for 6-(chloromethyl)-1H-benzimidazole-4-carbonyl chloride is O=C(Cl)c1cc(CCl)cc2[nH]cnc12.
What is the InChIKey of 6-(chloromethyl)-1H-benzimidazole-4-carbonyl chloride?
The InChIKey is PXJLHOSBUFQPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2N2O/c10-3-5-1-6(9(11)14)8-7(2-5)12-4-13-8/h1-2,4H,3H2,(H,12,13).
What are the key properties of 6-(chloromethyl)-1H-benzimidazole-4-carbonyl chloride?
6-(chloromethyl)-1H-benzimidazole-4-carbonyl chloride has a molecular weight of 229.07 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)-1H-benzimidazole-4-carbonyl chloride is sourced from PubChem (CID 130772160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).