2-chlorocyclohex-2-en-1-one

C6H7ClO — CID 10866369

IUPAC2-chlorocyclohex-2-en-1-one
SMILESO=C1CCCC=C1Cl
InChIInChI=1S/C6H7ClO/c7-5-3-1-2-4-6(5)8/h3H,1-2,4H2
InChIKeyHXYUZZHVEODBDE-UHFFFAOYSA-N
MW130.57 g/mol
LogP1.86
Rot. Bonds

About 2-chlorocyclohex-2-en-1-one

2-chlorocyclohex-2-en-1-one (PubChem CID 10866369) has the molecular formula C6H7ClO and a molecular weight of 130.57 g/mol. Its IUPAC name is 2-chlorocyclohex-2-en-1-one.

Molecular Properties

Compound Name2-chlorocyclohex-2-en-1-one
PubChem CID10866369
Molecular FormulaC6H7ClO
Molecular Weight130.57 g/mol
Exact Mass130.02
IUPAC Name2-chlorocyclohex-2-en-1-one
SMILESO=C1CCCC=C1Cl
InChIInChI=1S/C6H7ClO/c7-5-3-1-2-4-6(5)8/h3H,1-2,4H2
InChIKeyHXYUZZHVEODBDE-UHFFFAOYSA-N
XLogP1.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.57
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chlorocyclohex-2-en-1-one?
The IUPAC name of 2-chlorocyclohex-2-en-1-one (CID 10866369) is 2-chlorocyclohex-2-en-1-one.
What is the SMILES notation for 2-chlorocyclohex-2-en-1-one?
The canonical SMILES for 2-chlorocyclohex-2-en-1-one is O=C1CCCC=C1Cl.
What is the InChIKey of 2-chlorocyclohex-2-en-1-one?
The InChIKey is HXYUZZHVEODBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClO/c7-5-3-1-2-4-6(5)8/h3H,1-2,4H2.
What are the key properties of 2-chlorocyclohex-2-en-1-one?
2-chlorocyclohex-2-en-1-one has a molecular weight of 130.57 g/mol, XLogP of 1.86, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorocyclohex-2-en-1-one is sourced from PubChem (CID 10866369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).