Basic information
- Standard SMILES
CCOC(=O)C1OC1c1ccc(C#N)cc1C- InChIKey
XQTUHFQPMLEQQI-UHFFFAOYSA-N- Molecular formula
- C13H13NO3
- Average molar mass
- 231.25 g/mol
- Monoisotopic mass
- 231.08954328
Names & identifiers
- Preferred name
- Ethyl 3-(4-cyano-2-methylphenyl)oxirane-2-carboxylate
- IUPAC
- ethyl 3-(4-cyano-2-methylphenyl)oxirane-2-carboxylate
Names & synonyms
SCHEMBL2723302XQTUHFQPMLEQQI-UHFFFAOYSA-Nethyl 3-(4-cyano-2-methylphenyl)oxirane-2-carboxylate
Database identifiers
- PubChem CID
- 86694473
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 62.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 346
Related reactions
2 records
Compound notes
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