2-(3-chloro-4-methylphenyl)cyclohex-2-en-1-one

C13H13ClO — CID 130518080

IUPAC2-(3-chloro-4-methylphenyl)cyclohex-2-en-1-one
SMILESCc1ccc(C2=CCCCC2=O)cc1Cl
InChIInChI=1S/C13H13ClO/c1-9-6-7-10(8-12(9)14)11-4-2-3-5-13(11)15/h4,6-8H,2-3,5H2,1H3
InChIKeyRKQUJEUYJUJRRR-UHFFFAOYSA-N
MW220.70 g/mol
LogP3.78
Rot. Bonds1

About 2-(3-chloro-4-methylphenyl)cyclohex-2-en-1-one

2-(3-chloro-4-methylphenyl)cyclohex-2-en-1-one (PubChem CID 130518080) has the molecular formula C13H13ClO and a molecular weight of 220.70 g/mol. Its IUPAC name is 2-(3-chloro-4-methylphenyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(3-chloro-4-methylphenyl)cyclohex-2-en-1-one
PubChem CID130518080
Molecular FormulaC13H13ClO
Molecular Weight220.70 g/mol
Exact Mass220.07
IUPAC Name2-(3-chloro-4-methylphenyl)cyclohex-2-en-1-one
SMILESCc1ccc(C2=CCCCC2=O)cc1Cl
InChIInChI=1S/C13H13ClO/c1-9-6-7-10(8-12(9)14)11-4-2-3-5-13(11)15/h4,6-8H,2-3,5H2,1H3
InChIKeyRKQUJEUYJUJRRR-UHFFFAOYSA-N
XLogP3.78
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.70
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methylphenyl)cyclohex-2-en-1-one?
The IUPAC name of 2-(3-chloro-4-methylphenyl)cyclohex-2-en-1-one (CID 130518080) is 2-(3-chloro-4-methylphenyl)cyclohex-2-en-1-one.
What is the SMILES notation for 2-(3-chloro-4-methylphenyl)cyclohex-2-en-1-one?
The canonical SMILES for 2-(3-chloro-4-methylphenyl)cyclohex-2-en-1-one is Cc1ccc(C2=CCCCC2=O)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methylphenyl)cyclohex-2-en-1-one?
The InChIKey is RKQUJEUYJUJRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO/c1-9-6-7-10(8-12(9)14)11-4-2-3-5-13(11)15/h4,6-8H,2-3,5H2,1H3.
What are the key properties of 2-(3-chloro-4-methylphenyl)cyclohex-2-en-1-one?
2-(3-chloro-4-methylphenyl)cyclohex-2-en-1-one has a molecular weight of 220.70 g/mol, XLogP of 3.78, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methylphenyl)cyclohex-2-en-1-one is sourced from PubChem (CID 130518080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).