3-(4-chlorophenyl)imino-2,5-dimethylcyclohexan-1-one

C14H16ClNO — CID 123147306

IUPAC3-(4-chlorophenyl)imino-2,5-dimethylcyclohexan-1-one
SMILESCC1CC(=O)C(C)/C(=N/c2ccc(Cl)cc2)C1
InChIInChI=1S/C14H16ClNO/c1-9-7-13(10(2)14(17)8-9)16-12-5-3-11(15)4-6-12/h3-6,9-10H,7-8H2,1-2H3/b16-13+
InChIKeyGPMPISFJCKPAJI-DTQAZKPQSA-N
MW249.74 g/mol
LogP4.05
Rot. Bonds1

About 3-(4-chlorophenyl)imino-2,5-dimethylcyclohexan-1-one

3-(4-chlorophenyl)imino-2,5-dimethylcyclohexan-1-one (PubChem CID 123147306) has the molecular formula C14H16ClNO and a molecular weight of 249.74 g/mol. Its IUPAC name is 3-(4-chlorophenyl)imino-2,5-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)imino-2,5-dimethylcyclohexan-1-one
PubChem CID123147306
Molecular FormulaC14H16ClNO
Molecular Weight249.74 g/mol
Exact Mass249.09
IUPAC Name3-(4-chlorophenyl)imino-2,5-dimethylcyclohexan-1-one
SMILESCC1CC(=O)C(C)/C(=N/c2ccc(Cl)cc2)C1
InChIInChI=1S/C14H16ClNO/c1-9-7-13(10(2)14(17)8-9)16-12-5-3-11(15)4-6-12/h3-6,9-10H,7-8H2,1-2H3/b16-13+
InChIKeyGPMPISFJCKPAJI-DTQAZKPQSA-N
XLogP4.05
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)imino-2,5-dimethylcyclohexan-1-one?
The IUPAC name of 3-(4-chlorophenyl)imino-2,5-dimethylcyclohexan-1-one (CID 123147306) is 3-(4-chlorophenyl)imino-2,5-dimethylcyclohexan-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)imino-2,5-dimethylcyclohexan-1-one?
The canonical SMILES for 3-(4-chlorophenyl)imino-2,5-dimethylcyclohexan-1-one is CC1CC(=O)C(C)/C(=N/c2ccc(Cl)cc2)C1.
What is the InChIKey of 3-(4-chlorophenyl)imino-2,5-dimethylcyclohexan-1-one?
The InChIKey is GPMPISFJCKPAJI-DTQAZKPQSA-N. The full InChI is InChI=1S/C14H16ClNO/c1-9-7-13(10(2)14(17)8-9)16-12-5-3-11(15)4-6-12/h3-6,9-10H,7-8H2,1-2H3/b16-13+.
What are the key properties of 3-(4-chlorophenyl)imino-2,5-dimethylcyclohexan-1-one?
3-(4-chlorophenyl)imino-2,5-dimethylcyclohexan-1-one has a molecular weight of 249.74 g/mol, XLogP of 4.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)imino-2,5-dimethylcyclohexan-1-one is sourced from PubChem (CID 123147306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).