ethyl 3-(4-chlorocyclopent-2-en-1-yl)-5-methylimidazole-4-carboxylate

C12H15ClN2O2 — CID 68780421

IUPACethyl 3-(4-chlorocyclopent-2-en-1-yl)-5-methylimidazole-4-carboxylate
SMILESCCOC(=O)c1c(C)ncn1C1C=CC(Cl)C1
InChIInChI=1S/C12H15ClN2O2/c1-3-17-12(16)11-8(2)14-7-15(11)10-5-4-9(13)6-10/h4-5,7,9-10H,3,6H2,1-2H3
InChIKeyVWHCSDRJXTVJRH-UHFFFAOYSA-N
MW254.72 g/mol
LogP2.48
Rot. Bonds3

About ethyl 3-(4-chlorocyclopent-2-en-1-yl)-5-methylimidazole-4-carboxylate

ethyl 3-(4-chlorocyclopent-2-en-1-yl)-5-methylimidazole-4-carboxylate (PubChem CID 68780421) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is ethyl 3-(4-chlorocyclopent-2-en-1-yl)-5-methylimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-chlorocyclopent-2-en-1-yl)-5-methylimidazole-4-carboxylate
PubChem CID68780421
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC Nameethyl 3-(4-chlorocyclopent-2-en-1-yl)-5-methylimidazole-4-carboxylate
SMILESCCOC(=O)c1c(C)ncn1C1C=CC(Cl)C1
InChIInChI=1S/C12H15ClN2O2/c1-3-17-12(16)11-8(2)14-7-15(11)10-5-4-9(13)6-10/h4-5,7,9-10H,3,6H2,1-2H3
InChIKeyVWHCSDRJXTVJRH-UHFFFAOYSA-N
XLogP2.48
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chlorocyclopent-2-en-1-yl)-5-methylimidazole-4-carboxylate?
The IUPAC name of ethyl 3-(4-chlorocyclopent-2-en-1-yl)-5-methylimidazole-4-carboxylate (CID 68780421) is ethyl 3-(4-chlorocyclopent-2-en-1-yl)-5-methylimidazole-4-carboxylate.
What is the SMILES notation for ethyl 3-(4-chlorocyclopent-2-en-1-yl)-5-methylimidazole-4-carboxylate?
The canonical SMILES for ethyl 3-(4-chlorocyclopent-2-en-1-yl)-5-methylimidazole-4-carboxylate is CCOC(=O)c1c(C)ncn1C1C=CC(Cl)C1.
What is the InChIKey of ethyl 3-(4-chlorocyclopent-2-en-1-yl)-5-methylimidazole-4-carboxylate?
The InChIKey is VWHCSDRJXTVJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2/c1-3-17-12(16)11-8(2)14-7-15(11)10-5-4-9(13)6-10/h4-5,7,9-10H,3,6H2,1-2H3.
What are the key properties of ethyl 3-(4-chlorocyclopent-2-en-1-yl)-5-methylimidazole-4-carboxylate?
ethyl 3-(4-chlorocyclopent-2-en-1-yl)-5-methylimidazole-4-carboxylate has a molecular weight of 254.72 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chlorocyclopent-2-en-1-yl)-5-methylimidazole-4-carboxylate is sourced from PubChem (CID 68780421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).