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

C13H14ClNO — CID 11107333

IUPAC3-(3-chloroanilino)-5-methylcyclohex-2-en-1-one
SMILESCC1CC(=O)C=C(Nc2cccc(Cl)c2)C1
InChIInChI=1S/C13H14ClNO/c1-9-5-12(8-13(16)6-9)15-11-4-2-3-10(14)7-11/h2-4,7-9,15H,5-6H2,1H3
InChIKeyOLBQAOCLHNMLKM-UHFFFAOYSA-N
MW235.71 g/mol
LogP3.63
Rot. Bonds2

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

3-(3-chloroanilino)-5-methylcyclohex-2-en-1-one (PubChem CID 11107333) has the molecular formula C13H14ClNO and a molecular weight of 235.71 g/mol. Its IUPAC name is 3-(3-chloroanilino)-5-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(3-chloroanilino)-5-methylcyclohex-2-en-1-one
PubChem CID11107333
Molecular FormulaC13H14ClNO
Molecular Weight235.71 g/mol
Exact Mass235.08
IUPAC Name3-(3-chloroanilino)-5-methylcyclohex-2-en-1-one
SMILESCC1CC(=O)C=C(Nc2cccc(Cl)c2)C1
InChIInChI=1S/C13H14ClNO/c1-9-5-12(8-13(16)6-9)15-11-4-2-3-10(14)7-11/h2-4,7-9,15H,5-6H2,1H3
InChIKeyOLBQAOCLHNMLKM-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

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Related Compounds

5,5-Dimethyl-3-(phenylamino)-2-cyclohexen-1-one
CID 205896
N-(3-chlorophenyl)cyclohexanecarboxamide
CID 531819
3-[(4-Chlorophenyl)amino]-5,5-dimethylcyclohex-2-en-1-one
CID 744723
3-[(4-Chlorophenyl)amino]cyclohex-2-en-1-one
CID 2748626
2-Cyclohexen-1-one, 3-((2,3-dichlorophenyl)amino)-5,5-dimethyl-
CID 825621
N-(3-Chloro-phenyl)-2-cyclohexyl-acetamide
CID 11379743
N-(3-chloro-4-fluorophenyl)cyclopentanecarboxamide
CID 845055
3-(3-Chloro-4-methylanilino)-5,5-dimethylcyclohex-2-en-1-one
CID 832306
3-[(4-Chlorophenyl)amino]-5-phenylcyclohex-2-en-1-one
CID 5039173
3-[(3-Chloro-4-fluorophenyl)amino]-5,5-dimethylcyclohex-2-en-1-one
CID 549249
N-(3-chloro-4-fluorophenyl)-3-methylbutanamide
CID 849199
N-(3-chloro-4-fluorophenyl)-2-methylpentanamide
CID 2905161

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloroanilino)-5-methylcyclohex-2-en-1-one?
The IUPAC name of 3-(3-chloroanilino)-5-methylcyclohex-2-en-1-one (CID 11107333) is 3-(3-chloroanilino)-5-methylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(3-chloroanilino)-5-methylcyclohex-2-en-1-one?
The canonical SMILES for 3-(3-chloroanilino)-5-methylcyclohex-2-en-1-one is CC1CC(=O)C=C(Nc2cccc(Cl)c2)C1.
What is the InChIKey of 3-(3-chloroanilino)-5-methylcyclohex-2-en-1-one?
The InChIKey is OLBQAOCLHNMLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO/c1-9-5-12(8-13(16)6-9)15-11-4-2-3-10(14)7-11/h2-4,7-9,15H,5-6H2,1H3.
What are the key properties of 3-(3-chloroanilino)-5-methylcyclohex-2-en-1-one?
3-(3-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-(3-chloroanilino)-5-methylcyclohex-2-en-1-one is sourced from PubChem (CID 11107333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).