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

C12H19ClN2O — CID 80580255

IUPAC1-(5-chloro-3-methylpentyl)-3-cyclopropylimidazol-2-one
SMILESCC(CCCl)CCn1ccn(C2CC2)c1=O
InChIInChI=1S/C12H19ClN2O/c1-10(4-6-13)5-7-14-8-9-15(12(14)16)11-2-3-11/h8-11H,2-7H2,1H3
InChIKeyNTPGTKCEQLIWQD-UHFFFAOYSA-N
MW242.75 g/mol
LogP2.64
Rot. Bonds6

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

1-(5-chloro-3-methylpentyl)-3-cyclopropylimidazol-2-one (PubChem CID 80580255) has the molecular formula C12H19ClN2O and a molecular weight of 242.75 g/mol. Its IUPAC name is 1-(5-chloro-3-methylpentyl)-3-cyclopropylimidazol-2-one.

Molecular Properties

Compound Name1-(5-chloro-3-methylpentyl)-3-cyclopropylimidazol-2-one
PubChem CID80580255
Molecular FormulaC12H19ClN2O
Molecular Weight242.75 g/mol
Exact Mass242.12
IUPAC Name1-(5-chloro-3-methylpentyl)-3-cyclopropylimidazol-2-one
SMILESCC(CCCl)CCn1ccn(C2CC2)c1=O
InChIInChI=1S/C12H19ClN2O/c1-10(4-6-13)5-7-14-8-9-15(12(14)16)11-2-3-11/h8-11H,2-7H2,1H3
InChIKeyNTPGTKCEQLIWQD-UHFFFAOYSA-N
XLogP2.64
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.75
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(5-chloro-3-methylpentyl)-3-cyclopropylimidazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-3-methylpentyl)-3-cyclopropylimidazol-2-one?
The IUPAC name of 1-(5-chloro-3-methylpentyl)-3-cyclopropylimidazol-2-one (CID 80580255) is 1-(5-chloro-3-methylpentyl)-3-cyclopropylimidazol-2-one.
What is the SMILES notation for 1-(5-chloro-3-methylpentyl)-3-cyclopropylimidazol-2-one?
The canonical SMILES for 1-(5-chloro-3-methylpentyl)-3-cyclopropylimidazol-2-one is CC(CCCl)CCn1ccn(C2CC2)c1=O.
What is the InChIKey of 1-(5-chloro-3-methylpentyl)-3-cyclopropylimidazol-2-one?
The InChIKey is NTPGTKCEQLIWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O/c1-10(4-6-13)5-7-14-8-9-15(12(14)16)11-2-3-11/h8-11H,2-7H2,1H3.
What are the key properties of 1-(5-chloro-3-methylpentyl)-3-cyclopropylimidazol-2-one?
1-(5-chloro-3-methylpentyl)-3-cyclopropylimidazol-2-one has a molecular weight of 242.75 g/mol, XLogP of 2.64, 6 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-cyclopropylimidazol-2-one is sourced from PubChem (CID 80580255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).