2-(chloromethyl)-4-methyl-1H-benzimidazole

C9H9ClN2 — CID 12953834

IUPAC2-(chloromethyl)-4-methyl-1H-benzimidazole
SMILESCc1cccc2[nH]c(CCl)nc12
InChIInChI=1S/C9H9ClN2/c1-6-3-2-4-7-9(6)12-8(5-10)11-7/h2-4H,5H2,1H3,(H,11,12)
InChIKeyQDZVFQMBKVWCEF-UHFFFAOYSA-N
MW180.64 g/mol
LogP2.61
Rot. Bonds1

About 2-(chloromethyl)-4-methyl-1H-benzimidazole

2-(chloromethyl)-4-methyl-1H-benzimidazole (PubChem CID 12953834) has the molecular formula C9H9ClN2 and a molecular weight of 180.64 g/mol. Its IUPAC name is 2-(chloromethyl)-4-methyl-1H-benzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-4-methyl-1H-benzimidazole
PubChem CID12953834
Molecular FormulaC9H9ClN2
Molecular Weight180.64 g/mol
Exact Mass180.05
IUPAC Name2-(chloromethyl)-4-methyl-1H-benzimidazole
SMILESCc1cccc2[nH]c(CCl)nc12
InChIInChI=1S/C9H9ClN2/c1-6-3-2-4-7-9(6)12-8(5-10)11-7/h2-4H,5H2,1H3,(H,11,12)
InChIKeyQDZVFQMBKVWCEF-UHFFFAOYSA-N
XLogP2.61
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.64
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-4-methyl-1H-benzimidazole?
The IUPAC name of 2-(chloromethyl)-4-methyl-1H-benzimidazole (CID 12953834) is 2-(chloromethyl)-4-methyl-1H-benzimidazole.
What is the SMILES notation for 2-(chloromethyl)-4-methyl-1H-benzimidazole?
The canonical SMILES for 2-(chloromethyl)-4-methyl-1H-benzimidazole is Cc1cccc2[nH]c(CCl)nc12.
What is the InChIKey of 2-(chloromethyl)-4-methyl-1H-benzimidazole?
The InChIKey is QDZVFQMBKVWCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2/c1-6-3-2-4-7-9(6)12-8(5-10)11-7/h2-4H,5H2,1H3,(H,11,12).
What are the key properties of 2-(chloromethyl)-4-methyl-1H-benzimidazole?
2-(chloromethyl)-4-methyl-1H-benzimidazole has a molecular weight of 180.64 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-methyl-1H-benzimidazole is sourced from PubChem (CID 12953834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).