ethyl 1-(2-chloroacetyl)cyclohexa-2,4-diene-1-carboxylate

C11H13ClO3 — CID 154188080

IUPACethyl 1-(2-chloroacetyl)cyclohexa-2,4-diene-1-carboxylate
SMILESCCOC(=O)C1(C(=O)CCl)C=CC=CC1
InChIInChI=1S/C11H13ClO3/c1-2-15-10(14)11(9(13)8-12)6-4-3-5-7-11/h3-6H,2,7-8H2,1H3
InChIKeyWYCVHJBTLPFRPZ-UHFFFAOYSA-N
MW228.67 g/mol
LogP1.86
Rot. Bonds4

About ethyl 1-(2-chloroacetyl)cyclohexa-2,4-diene-1-carboxylate

ethyl 1-(2-chloroacetyl)cyclohexa-2,4-diene-1-carboxylate (PubChem CID 154188080) has the molecular formula C11H13ClO3 and a molecular weight of 228.67 g/mol. Its IUPAC name is ethyl 1-(2-chloroacetyl)cyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-chloroacetyl)cyclohexa-2,4-diene-1-carboxylate
PubChem CID154188080
Molecular FormulaC11H13ClO3
Molecular Weight228.67 g/mol
Exact Mass228.06
IUPAC Nameethyl 1-(2-chloroacetyl)cyclohexa-2,4-diene-1-carboxylate
SMILESCCOC(=O)C1(C(=O)CCl)C=CC=CC1
InChIInChI=1S/C11H13ClO3/c1-2-15-10(14)11(9(13)8-12)6-4-3-5-7-11/h3-6H,2,7-8H2,1H3
InChIKeyWYCVHJBTLPFRPZ-UHFFFAOYSA-N
XLogP1.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.67
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-chloroacetyl)cyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of ethyl 1-(2-chloroacetyl)cyclohexa-2,4-diene-1-carboxylate (CID 154188080) is ethyl 1-(2-chloroacetyl)cyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for ethyl 1-(2-chloroacetyl)cyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for ethyl 1-(2-chloroacetyl)cyclohexa-2,4-diene-1-carboxylate is CCOC(=O)C1(C(=O)CCl)C=CC=CC1.
What is the InChIKey of ethyl 1-(2-chloroacetyl)cyclohexa-2,4-diene-1-carboxylate?
The InChIKey is WYCVHJBTLPFRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO3/c1-2-15-10(14)11(9(13)8-12)6-4-3-5-7-11/h3-6H,2,7-8H2,1H3.
What are the key properties of ethyl 1-(2-chloroacetyl)cyclohexa-2,4-diene-1-carboxylate?
ethyl 1-(2-chloroacetyl)cyclohexa-2,4-diene-1-carboxylate has a molecular weight of 228.67 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-chloroacetyl)cyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 154188080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).