3-(5-chloro-2-methylphenyl)-5-iminocyclohexan-1-one

C13H14ClNO — CID 57305621

IUPAC3-(5-chloro-2-methylphenyl)-5-iminocyclohexan-1-one
SMILES[H]/N=C1\CC(=O)CC(c2cc(Cl)ccc2C)C1
InChIInChI=1S/C13H14ClNO/c1-8-2-3-10(14)6-13(8)9-4-11(15)7-12(16)5-9/h2-3,6,9,15H,4-5,7H2,1H3/b15-11-
InChIKeyJPUZDPKTMMTLCH-PTNGSMBKSA-N
MW235.71 g/mol
LogP3.50
Rot. Bonds1

About 3-(5-chloro-2-methylphenyl)-5-iminocyclohexan-1-one

3-(5-chloro-2-methylphenyl)-5-iminocyclohexan-1-one (PubChem CID 57305621) has the molecular formula C13H14ClNO and a molecular weight of 235.71 g/mol. Its IUPAC name is 3-(5-chloro-2-methylphenyl)-5-iminocyclohexan-1-one.

Molecular Properties

Compound Name3-(5-chloro-2-methylphenyl)-5-iminocyclohexan-1-one
PubChem CID57305621
Molecular FormulaC13H14ClNO
Molecular Weight235.71 g/mol
Exact Mass235.08
IUPAC Name3-(5-chloro-2-methylphenyl)-5-iminocyclohexan-1-one
SMILES[H]/N=C1\CC(=O)CC(c2cc(Cl)ccc2C)C1
InChIInChI=1S/C13H14ClNO/c1-8-2-3-10(14)6-13(8)9-4-11(15)7-12(16)5-9/h2-3,6,9,15H,4-5,7H2,1H3/b15-11-
InChIKeyJPUZDPKTMMTLCH-PTNGSMBKSA-N
XLogP3.50
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.71
LogP ≤ 53.50
H-Bond Donors ≤ 51
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-(5-chloro-2-methylphenyl)-5-iminocyclohexan-1-one?
The IUPAC name of 3-(5-chloro-2-methylphenyl)-5-iminocyclohexan-1-one (CID 57305621) is 3-(5-chloro-2-methylphenyl)-5-iminocyclohexan-1-one.
What is the SMILES notation for 3-(5-chloro-2-methylphenyl)-5-iminocyclohexan-1-one?
The canonical SMILES for 3-(5-chloro-2-methylphenyl)-5-iminocyclohexan-1-one is [H]/N=C1\CC(=O)CC(c2cc(Cl)ccc2C)C1.
What is the InChIKey of 3-(5-chloro-2-methylphenyl)-5-iminocyclohexan-1-one?
The InChIKey is JPUZDPKTMMTLCH-PTNGSMBKSA-N. The full InChI is InChI=1S/C13H14ClNO/c1-8-2-3-10(14)6-13(8)9-4-11(15)7-12(16)5-9/h2-3,6,9,15H,4-5,7H2,1H3/b15-11-.
What are the key properties of 3-(5-chloro-2-methylphenyl)-5-iminocyclohexan-1-one?
3-(5-chloro-2-methylphenyl)-5-iminocyclohexan-1-one has a molecular weight of 235.71 g/mol, XLogP of 3.50, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methylphenyl)-5-iminocyclohexan-1-one is sourced from PubChem (CID 57305621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).