2-chloro-3-methoxycyclohex-2-en-1-one

C7H9ClO2 — CID 13188835

IUPAC2-chloro-3-methoxycyclohex-2-en-1-one
SMILESCOC1=C(Cl)C(=O)CCC1
InChIInChI=1S/C7H9ClO2/c1-10-6-4-2-3-5(9)7(6)8/h2-4H2,1H3
InChIKeyHABIZGZDPQTGMC-UHFFFAOYSA-N
MW160.60 g/mol
LogP1.84
Rot. Bonds1

About 2-chloro-3-methoxycyclohex-2-en-1-one

2-chloro-3-methoxycyclohex-2-en-1-one (PubChem CID 13188835) has the molecular formula C7H9ClO2 and a molecular weight of 160.60 g/mol. Its IUPAC name is 2-chloro-3-methoxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-chloro-3-methoxycyclohex-2-en-1-one
PubChem CID13188835
Molecular FormulaC7H9ClO2
Molecular Weight160.60 g/mol
Exact Mass160.03
IUPAC Name2-chloro-3-methoxycyclohex-2-en-1-one
SMILESCOC1=C(Cl)C(=O)CCC1
InChIInChI=1S/C7H9ClO2/c1-10-6-4-2-3-5(9)7(6)8/h2-4H2,1H3
InChIKeyHABIZGZDPQTGMC-UHFFFAOYSA-N
XLogP1.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.60
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

Analyze 2-chloro-3-methoxycyclohex-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 2-chloro-3-methoxycyclohex-2-en-1-one?
The IUPAC name of 2-chloro-3-methoxycyclohex-2-en-1-one (CID 13188835) is 2-chloro-3-methoxycyclohex-2-en-1-one.
What is the SMILES notation for 2-chloro-3-methoxycyclohex-2-en-1-one?
The canonical SMILES for 2-chloro-3-methoxycyclohex-2-en-1-one is COC1=C(Cl)C(=O)CCC1.
What is the InChIKey of 2-chloro-3-methoxycyclohex-2-en-1-one?
The InChIKey is HABIZGZDPQTGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClO2/c1-10-6-4-2-3-5(9)7(6)8/h2-4H2,1H3.
What are the key properties of 2-chloro-3-methoxycyclohex-2-en-1-one?
2-chloro-3-methoxycyclohex-2-en-1-one has a molecular weight of 160.60 g/mol, XLogP of 1.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methoxycyclohex-2-en-1-one is sourced from PubChem (CID 13188835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).