ethyl 4-chloro-2-oxocyclohex-3-ene-1-carboxylate

C9H11ClO3 — CID 166445549

IUPACethyl 4-chloro-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CCC(Cl)=CC1=O
InChIInChI=1S/C9H11ClO3/c1-2-13-9(12)7-4-3-6(10)5-8(7)11/h5,7H,2-4H2,1H3
InChIKeyRSTOESHPVNMMIT-UHFFFAOYSA-N
MW202.64 g/mol
LogP1.65
Rot. Bonds2

About ethyl 4-chloro-2-oxocyclohex-3-ene-1-carboxylate

ethyl 4-chloro-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 166445549) has the molecular formula C9H11ClO3 and a molecular weight of 202.64 g/mol. Its IUPAC name is ethyl 4-chloro-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID166445549
Molecular FormulaC9H11ClO3
Molecular Weight202.64 g/mol
Exact Mass202.04
IUPAC Nameethyl 4-chloro-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CCC(Cl)=CC1=O
InChIInChI=1S/C9H11ClO3/c1-2-13-9(12)7-4-3-6(10)5-8(7)11/h5,7H,2-4H2,1H3
InChIKeyRSTOESHPVNMMIT-UHFFFAOYSA-N
XLogP1.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.64
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 4-chloro-2-oxocyclohex-3-ene-1-carboxylate (CID 166445549) is ethyl 4-chloro-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 4-chloro-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 4-chloro-2-oxocyclohex-3-ene-1-carboxylate is CCOC(=O)C1CCC(Cl)=CC1=O.
What is the InChIKey of ethyl 4-chloro-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is RSTOESHPVNMMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClO3/c1-2-13-9(12)7-4-3-6(10)5-8(7)11/h5,7H,2-4H2,1H3.
What are the key properties of ethyl 4-chloro-2-oxocyclohex-3-ene-1-carboxylate?
ethyl 4-chloro-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 202.64 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 166445549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).