3-(4-chloroanilino)-5-methylcyclohex-2-en-1-one

C13H14ClNO — CID 10105506

IUPAC3-(4-chloroanilino)-5-methylcyclohex-2-en-1-one
SMILESCC1CC(=O)C=C(Nc2ccc(Cl)cc2)C1
InChIInChI=1S/C13H14ClNO/c1-9-6-12(8-13(16)7-9)15-11-4-2-10(14)3-5-11/h2-5,8-9,15H,6-7H2,1H3
InChIKeyYPHPEIMMVSEBTK-UHFFFAOYSA-N
MW235.71 g/mol
LogP3.63
Rot. Bonds2

About 3-(4-chloroanilino)-5-methylcyclohex-2-en-1-one

3-(4-chloroanilino)-5-methylcyclohex-2-en-1-one (PubChem CID 10105506) has the molecular formula C13H14ClNO and a molecular weight of 235.71 g/mol. Its IUPAC name is 3-(4-chloroanilino)-5-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(4-chloroanilino)-5-methylcyclohex-2-en-1-one
PubChem CID10105506
Molecular FormulaC13H14ClNO
Molecular Weight235.71 g/mol
Exact Mass235.08
IUPAC Name3-(4-chloroanilino)-5-methylcyclohex-2-en-1-one
SMILESCC1CC(=O)C=C(Nc2ccc(Cl)cc2)C1
InChIInChI=1S/C13H14ClNO/c1-9-6-12(8-13(16)7-9)15-11-4-2-10(14)3-5-11/h2-5,8-9,15H,6-7H2,1H3
InChIKeyYPHPEIMMVSEBTK-UHFFFAOYSA-N
XLogP3.63
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.71
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(4-chloroanilino)-5-methylcyclohex-2-en-1-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 3-(4-chloroanilino)-5-methylcyclohex-2-en-1-one?
The IUPAC name of 3-(4-chloroanilino)-5-methylcyclohex-2-en-1-one (CID 10105506) is 3-(4-chloroanilino)-5-methylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(4-chloroanilino)-5-methylcyclohex-2-en-1-one?
The canonical SMILES for 3-(4-chloroanilino)-5-methylcyclohex-2-en-1-one is CC1CC(=O)C=C(Nc2ccc(Cl)cc2)C1.
What is the InChIKey of 3-(4-chloroanilino)-5-methylcyclohex-2-en-1-one?
The InChIKey is YPHPEIMMVSEBTK-UHFFFAOYSA-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/h2-5,8-9,15H,6-7H2,1H3.
What are the key properties of 3-(4-chloroanilino)-5-methylcyclohex-2-en-1-one?
3-(4-chloroanilino)-5-methylcyclohex-2-en-1-one has a molecular weight of 235.71 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloroanilino)-5-methylcyclohex-2-en-1-one is sourced from PubChem (CID 10105506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).