(2-chloro-3-oxocyclohexen-1-yl) acetate

C8H9ClO3 — CID 100922300

IUPAC(2-chloro-3-oxocyclohexen-1-yl) acetate
SMILESCC(=O)OC1=C(Cl)C(=O)CCC1
InChIInChI=1S/C8H9ClO3/c1-5(10)12-7-4-2-3-6(11)8(7)9/h2-4H2,1H3
InChIKeySBVNAUIPGVJKIR-UHFFFAOYSA-N
MW188.61 g/mol
LogP1.75
Rot. Bonds1

About (2-chloro-3-oxocyclohexen-1-yl) acetate

(2-chloro-3-oxocyclohexen-1-yl) acetate (PubChem CID 100922300) has the molecular formula C8H9ClO3 and a molecular weight of 188.61 g/mol. Its IUPAC name is (2-chloro-3-oxocyclohexen-1-yl) acetate.

Molecular Properties

Compound Name(2-chloro-3-oxocyclohexen-1-yl) acetate
PubChem CID100922300
Molecular FormulaC8H9ClO3
Molecular Weight188.61 g/mol
Exact Mass188.02
IUPAC Name(2-chloro-3-oxocyclohexen-1-yl) acetate
SMILESCC(=O)OC1=C(Cl)C(=O)CCC1
InChIInChI=1S/C8H9ClO3/c1-5(10)12-7-4-2-3-6(11)8(7)9/h2-4H2,1H3
InChIKeySBVNAUIPGVJKIR-UHFFFAOYSA-N
XLogP1.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.61
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-chloro-3-oxocyclohexen-1-yl) acetate?
The IUPAC name of (2-chloro-3-oxocyclohexen-1-yl) acetate (CID 100922300) is (2-chloro-3-oxocyclohexen-1-yl) acetate.
What is the SMILES notation for (2-chloro-3-oxocyclohexen-1-yl) acetate?
The canonical SMILES for (2-chloro-3-oxocyclohexen-1-yl) acetate is CC(=O)OC1=C(Cl)C(=O)CCC1.
What is the InChIKey of (2-chloro-3-oxocyclohexen-1-yl) acetate?
The InChIKey is SBVNAUIPGVJKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO3/c1-5(10)12-7-4-2-3-6(11)8(7)9/h2-4H2,1H3.
What are the key properties of (2-chloro-3-oxocyclohexen-1-yl) acetate?
(2-chloro-3-oxocyclohexen-1-yl) acetate has a molecular weight of 188.61 g/mol, XLogP of 1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3-oxocyclohexen-1-yl) acetate is sourced from PubChem (CID 100922300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).