Basic information
- Standard SMILES
COC(=O)c1cc(C)cc(C#N)c1- InChIKey
DDSSBTFUXKHHSA-UHFFFAOYSA-N- Molecular formula
- C10H9NO2
- Average molar mass
- 175.18 g/mol
Names & identifiers
- Preferred name
- Methyl 3-cyano-5-methylbenzoate
- IUPAC
- methyl 3-cyano-5-methylbenzoate
Names & synonyms
methyl 3-cyano-5-methylbenzoate1082041-26-6MFCD110078263-Cyano-5-methylbenzoic acid methyl estermethyl 5-methyl-3-cyanobenzoate3-Cyano-5-methyl-benzoic acid methyl estermethyl3-cyano-5-methylbenzoateSCHEMBL2160603SCHEMBL16950310SCHEMBL30570179DDSSBTFUXKHHSA-UHFFFAOYSA-Nmethyl 3-cyano-5-methyl-benzoate
Show more names
XH0648AKOS006305378DS-7806SY115288DB-109311CS-0153263Benzoic acid, 3-cyano-5-methyl-, methyl esterF053254
Database identifiers
- PubChem CID
- 53399305
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 50.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 241
Related reactions
1 records
Compound notes
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