3-(4-chlorophenyl)imino-5-methylcyclohexan-1-one

C13H14ClNO — CID 57147109

IUPAC3-(4-chlorophenyl)imino-5-methylcyclohexan-1-one
SMILESCC1CC(=O)C/C(=N\c2ccc(Cl)cc2)C1
InChIInChI=1S/C13H14ClNO/c1-9-6-12(8-13(16)7-9)15-11-4-2-10(14)3-5-11/h2-5,9H,6-8H2,1H3/b15-12-
InChIKeyHBJILNCLDUKSGH-QINSGFPZSA-N
MW235.71 g/mol
LogP3.80
Rot. Bonds1

About 3-(4-chlorophenyl)imino-5-methylcyclohexan-1-one

3-(4-chlorophenyl)imino-5-methylcyclohexan-1-one (PubChem CID 57147109) has the molecular formula C13H14ClNO and a molecular weight of 235.71 g/mol. Its IUPAC name is 3-(4-chlorophenyl)imino-5-methylcyclohexan-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)imino-5-methylcyclohexan-1-one
PubChem CID57147109
Molecular FormulaC13H14ClNO
Molecular Weight235.71 g/mol
Exact Mass235.08
IUPAC Name3-(4-chlorophenyl)imino-5-methylcyclohexan-1-one
SMILESCC1CC(=O)C/C(=N\c2ccc(Cl)cc2)C1
InChIInChI=1S/C13H14ClNO/c1-9-6-12(8-13(16)7-9)15-11-4-2-10(14)3-5-11/h2-5,9H,6-8H2,1H3/b15-12-
InChIKeyHBJILNCLDUKSGH-QINSGFPZSA-N
XLogP3.80
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.71
LogP ≤ 53.80
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-5-methylcyclohexan-1-one?
The IUPAC name of 3-(4-chlorophenyl)imino-5-methylcyclohexan-1-one (CID 57147109) is 3-(4-chlorophenyl)imino-5-methylcyclohexan-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)imino-5-methylcyclohexan-1-one?
The canonical SMILES for 3-(4-chlorophenyl)imino-5-methylcyclohexan-1-one is CC1CC(=O)C/C(=N\c2ccc(Cl)cc2)C1.
What is the InChIKey of 3-(4-chlorophenyl)imino-5-methylcyclohexan-1-one?
The InChIKey is HBJILNCLDUKSGH-QINSGFPZSA-N. The full InChI is InChI=1S/C13H14ClNO/c1-9-6-12(8-13(16)7-9)15-11-4-2-10(14)3-5-11/h2-5,9H,6-8H2,1H3/b15-12-.
What are the key properties of 3-(4-chlorophenyl)imino-5-methylcyclohexan-1-one?
3-(4-chlorophenyl)imino-5-methylcyclohexan-1-one has a molecular weight of 235.71 g/mol, XLogP of 3.80, 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-5-methylcyclohexan-1-one is sourced from PubChem (CID 57147109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).