Basic information
- CAS
496788-91-1- Standard SMILES
COC(=O)c1cc(C#N)cc2ccccc12- InChIKey
AHOWQHSANKHOGD-UHFFFAOYSA-N- Molecular formula
- C13H9NO2
- Average molar mass
- 211.22 g/mol
- Monoisotopic mass
- 211.06332853
Names & identifiers
- Preferred name
- Methyl 3-cyano-1-naphthoate
- IUPAC
- methyl 3-cyanonaphthalene-1-carboxylate
Names & synonyms
methyl 3-cyano-1-naphthoate496788-91-1Methyl 3-cyanonaphthalene-1-carboxylatemethyl3-cyano-1-naphthoateSCHEMBL2483533DTXSID50627185AHOWQHSANKHOGD-UHFFFAOYSA-NDB-326593
Database identifiers
- CAS
496788-91-1- PubChem CID
- 22636688
- DTXSID
DTXSID50627185
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 50.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 317
Related reactions
4 records
Compound notes
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