1-(5-chloro-3-methylpentyl)-3-methylimidazol-2-one

C10H17ClN2O — CID 80580364

IUPAC1-(5-chloro-3-methylpentyl)-3-methylimidazol-2-one
SMILESCC(CCCl)CCn1ccn(C)c1=O
InChIInChI=1S/C10H17ClN2O/c1-9(3-5-11)4-6-13-8-7-12(2)10(13)14/h7-9H,3-6H2,1-2H3
InChIKeyWMXWCDRTEWEUBH-UHFFFAOYSA-N
MW216.71 g/mol
LogP1.84
Rot. Bonds5

About 1-(5-chloro-3-methylpentyl)-3-methylimidazol-2-one

1-(5-chloro-3-methylpentyl)-3-methylimidazol-2-one (PubChem CID 80580364) has the molecular formula C10H17ClN2O and a molecular weight of 216.71 g/mol. Its IUPAC name is 1-(5-chloro-3-methylpentyl)-3-methylimidazol-2-one.

Molecular Properties

Compound Name1-(5-chloro-3-methylpentyl)-3-methylimidazol-2-one
PubChem CID80580364
Molecular FormulaC10H17ClN2O
Molecular Weight216.71 g/mol
Exact Mass216.10
IUPAC Name1-(5-chloro-3-methylpentyl)-3-methylimidazol-2-one
SMILESCC(CCCl)CCn1ccn(C)c1=O
InChIInChI=1S/C10H17ClN2O/c1-9(3-5-11)4-6-13-8-7-12(2)10(13)14/h7-9H,3-6H2,1-2H3
InChIKeyWMXWCDRTEWEUBH-UHFFFAOYSA-N
XLogP1.84
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.71
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-(5-chloro-3-methylpentyl)-3-methylimidazol-2-one?
The IUPAC name of 1-(5-chloro-3-methylpentyl)-3-methylimidazol-2-one (CID 80580364) is 1-(5-chloro-3-methylpentyl)-3-methylimidazol-2-one.
What is the SMILES notation for 1-(5-chloro-3-methylpentyl)-3-methylimidazol-2-one?
The canonical SMILES for 1-(5-chloro-3-methylpentyl)-3-methylimidazol-2-one is CC(CCCl)CCn1ccn(C)c1=O.
What is the InChIKey of 1-(5-chloro-3-methylpentyl)-3-methylimidazol-2-one?
The InChIKey is WMXWCDRTEWEUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClN2O/c1-9(3-5-11)4-6-13-8-7-12(2)10(13)14/h7-9H,3-6H2,1-2H3.
What are the key properties of 1-(5-chloro-3-methylpentyl)-3-methylimidazol-2-one?
1-(5-chloro-3-methylpentyl)-3-methylimidazol-2-one has a molecular weight of 216.71 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-3-methylpentyl)-3-methylimidazol-2-one is sourced from PubChem (CID 80580364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).