ethyl 1-(3-methylimidazol-4-yl)cyclopent-3-ene-1-carboxylate

C12H16N2O2 — CID 175892637

IUPACethyl 1-(3-methylimidazol-4-yl)cyclopent-3-ene-1-carboxylate
SMILESCCOC(=O)C1(c2cncn2C)CC=CC1
InChIInChI=1S/C12H16N2O2/c1-3-16-11(15)12(6-4-5-7-12)10-8-13-9-14(10)2/h4-5,8-9H,3,6-7H2,1-2H3
InChIKeyXCHDPWMHQLCONW-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.57
Rot. Bonds3

About ethyl 1-(3-methylimidazol-4-yl)cyclopent-3-ene-1-carboxylate

ethyl 1-(3-methylimidazol-4-yl)cyclopent-3-ene-1-carboxylate (PubChem CID 175892637) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is ethyl 1-(3-methylimidazol-4-yl)cyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-methylimidazol-4-yl)cyclopent-3-ene-1-carboxylate
PubChem CID175892637
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Nameethyl 1-(3-methylimidazol-4-yl)cyclopent-3-ene-1-carboxylate
SMILESCCOC(=O)C1(c2cncn2C)CC=CC1
InChIInChI=1S/C12H16N2O2/c1-3-16-11(15)12(6-4-5-7-12)10-8-13-9-14(10)2/h4-5,8-9H,3,6-7H2,1-2H3
InChIKeyXCHDPWMHQLCONW-UHFFFAOYSA-N
XLogP1.57
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-methylimidazol-4-yl)cyclopent-3-ene-1-carboxylate?
The IUPAC name of ethyl 1-(3-methylimidazol-4-yl)cyclopent-3-ene-1-carboxylate (CID 175892637) is ethyl 1-(3-methylimidazol-4-yl)cyclopent-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 1-(3-methylimidazol-4-yl)cyclopent-3-ene-1-carboxylate?
The canonical SMILES for ethyl 1-(3-methylimidazol-4-yl)cyclopent-3-ene-1-carboxylate is CCOC(=O)C1(c2cncn2C)CC=CC1.
What is the InChIKey of ethyl 1-(3-methylimidazol-4-yl)cyclopent-3-ene-1-carboxylate?
The InChIKey is XCHDPWMHQLCONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-3-16-11(15)12(6-4-5-7-12)10-8-13-9-14(10)2/h4-5,8-9H,3,6-7H2,1-2H3.
What are the key properties of ethyl 1-(3-methylimidazol-4-yl)cyclopent-3-ene-1-carboxylate?
ethyl 1-(3-methylimidazol-4-yl)cyclopent-3-ene-1-carboxylate has a molecular weight of 220.27 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-methylimidazol-4-yl)cyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 175892637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).