5-(chloromethyl)benzimidazol-2-one

C8H5ClN2O — CID 18520624

IUPAC5-(chloromethyl)benzimidazol-2-one
SMILESO=C1N=c2ccc(CCl)cc2=N1
InChIInChI=1S/C8H5ClN2O/c9-4-5-1-2-6-7(3-5)11-8(12)10-6/h1-3H,4H2
InChIKeyZQQRPYKHWWBWCG-UHFFFAOYSA-N
MW180.59 g/mol
LogP0.80
Rot. Bonds1

About 5-(chloromethyl)benzimidazol-2-one

5-(chloromethyl)benzimidazol-2-one (PubChem CID 18520624) has the molecular formula C8H5ClN2O and a molecular weight of 180.59 g/mol. Its IUPAC name is 5-(chloromethyl)benzimidazol-2-one.

Molecular Properties

Compound Name5-(chloromethyl)benzimidazol-2-one
PubChem CID18520624
Molecular FormulaC8H5ClN2O
Molecular Weight180.59 g/mol
Exact Mass180.01
IUPAC Name5-(chloromethyl)benzimidazol-2-one
SMILESO=C1N=c2ccc(CCl)cc2=N1
InChIInChI=1S/C8H5ClN2O/c9-4-5-1-2-6-7(3-5)11-8(12)10-6/h1-3H,4H2
InChIKeyZQQRPYKHWWBWCG-UHFFFAOYSA-N
XLogP0.80
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.59
LogP ≤ 50.80
H-Bond Donors ≤ 50
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 5-(chloromethyl)benzimidazol-2-one?
The IUPAC name of 5-(chloromethyl)benzimidazol-2-one (CID 18520624) is 5-(chloromethyl)benzimidazol-2-one.
What is the SMILES notation for 5-(chloromethyl)benzimidazol-2-one?
The canonical SMILES for 5-(chloromethyl)benzimidazol-2-one is O=C1N=c2ccc(CCl)cc2=N1.
What is the InChIKey of 5-(chloromethyl)benzimidazol-2-one?
The InChIKey is ZQQRPYKHWWBWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN2O/c9-4-5-1-2-6-7(3-5)11-8(12)10-6/h1-3H,4H2.
What are the key properties of 5-(chloromethyl)benzimidazol-2-one?
5-(chloromethyl)benzimidazol-2-one has a molecular weight of 180.59 g/mol, XLogP of 0.80, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)benzimidazol-2-one is sourced from PubChem (CID 18520624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).