2-acetyl-3-chlorocyclohex-2-en-1-one

C8H9ClO2 — CID 13180962

IUPAC2-acetyl-3-chlorocyclohex-2-en-1-one
SMILESCC(=O)C1=C(Cl)CCCC1=O
InChIInChI=1S/C8H9ClO2/c1-5(10)8-6(9)3-2-4-7(8)11/h2-4H2,1H3
InChIKeyTYMBDRARFGULEZ-UHFFFAOYSA-N
MW172.61 g/mol
LogP1.82
Rot. Bonds1

About 2-acetyl-3-chlorocyclohex-2-en-1-one

2-acetyl-3-chlorocyclohex-2-en-1-one (PubChem CID 13180962) has the molecular formula C8H9ClO2 and a molecular weight of 172.61 g/mol. Its IUPAC name is 2-acetyl-3-chlorocyclohex-2-en-1-one.

Molecular Properties

Compound Name2-acetyl-3-chlorocyclohex-2-en-1-one
PubChem CID13180962
Molecular FormulaC8H9ClO2
Molecular Weight172.61 g/mol
Exact Mass172.03
IUPAC Name2-acetyl-3-chlorocyclohex-2-en-1-one
SMILESCC(=O)C1=C(Cl)CCCC1=O
InChIInChI=1S/C8H9ClO2/c1-5(10)8-6(9)3-2-4-7(8)11/h2-4H2,1H3
InChIKeyTYMBDRARFGULEZ-UHFFFAOYSA-N
XLogP1.82
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.61
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3-chlorocyclohex-2-en-1-one?
The IUPAC name of 2-acetyl-3-chlorocyclohex-2-en-1-one (CID 13180962) is 2-acetyl-3-chlorocyclohex-2-en-1-one.
What is the SMILES notation for 2-acetyl-3-chlorocyclohex-2-en-1-one?
The canonical SMILES for 2-acetyl-3-chlorocyclohex-2-en-1-one is CC(=O)C1=C(Cl)CCCC1=O.
What is the InChIKey of 2-acetyl-3-chlorocyclohex-2-en-1-one?
The InChIKey is TYMBDRARFGULEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO2/c1-5(10)8-6(9)3-2-4-7(8)11/h2-4H2,1H3.
What are the key properties of 2-acetyl-3-chlorocyclohex-2-en-1-one?
2-acetyl-3-chlorocyclohex-2-en-1-one has a molecular weight of 172.61 g/mol, XLogP of 1.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3-chlorocyclohex-2-en-1-one is sourced from PubChem (CID 13180962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).