ethyl 6-chlorocyclohexene-1-carboxylate

C9H13ClO2 — CID 102259204

IUPACethyl 6-chlorocyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CCCCC1Cl
InChIInChI=1S/C9H13ClO2/c1-2-12-9(11)7-5-3-4-6-8(7)10/h5,8H,2-4,6H2,1H3
InChIKeyKUNZLSLWQMIZLE-UHFFFAOYSA-N
MW188.65 g/mol
LogP2.27
Rot. Bonds2

About ethyl 6-chlorocyclohexene-1-carboxylate

ethyl 6-chlorocyclohexene-1-carboxylate (PubChem CID 102259204) has the molecular formula C9H13ClO2 and a molecular weight of 188.65 g/mol. Its IUPAC name is ethyl 6-chlorocyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-chlorocyclohexene-1-carboxylate
PubChem CID102259204
Molecular FormulaC9H13ClO2
Molecular Weight188.65 g/mol
Exact Mass188.06
IUPAC Nameethyl 6-chlorocyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CCCCC1Cl
InChIInChI=1S/C9H13ClO2/c1-2-12-9(11)7-5-3-4-6-8(7)10/h5,8H,2-4,6H2,1H3
InChIKeyKUNZLSLWQMIZLE-UHFFFAOYSA-N
XLogP2.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.65
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-chlorocyclohexene-1-carboxylate?
The IUPAC name of ethyl 6-chlorocyclohexene-1-carboxylate (CID 102259204) is ethyl 6-chlorocyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 6-chlorocyclohexene-1-carboxylate?
The canonical SMILES for ethyl 6-chlorocyclohexene-1-carboxylate is CCOC(=O)C1=CCCCC1Cl.
What is the InChIKey of ethyl 6-chlorocyclohexene-1-carboxylate?
The InChIKey is KUNZLSLWQMIZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClO2/c1-2-12-9(11)7-5-3-4-6-8(7)10/h5,8H,2-4,6H2,1H3.
What are the key properties of ethyl 6-chlorocyclohexene-1-carboxylate?
ethyl 6-chlorocyclohexene-1-carboxylate has a molecular weight of 188.65 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chlorocyclohexene-1-carboxylate is sourced from PubChem (CID 102259204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).