2-(Cyanomethyl)-5-methoxybenzoic acid
Basic information
- CAS
76254-25-6- Standard SMILES
COc1ccc(CC#N)c(C(=O)O)c1- InChIKey
JCGBCBBOMYVUEQ-UHFFFAOYSA-N- Molecular formula
- C10H9NO3
- Average molar mass
- 191.18 g/mol
- Monoisotopic mass
- 191.05824315
Names & identifiers
- Preferred name
- 2-(Cyanomethyl)-5-methoxybenzoic acid
- IUPAC
- 2-(cyanomethyl)-5-methoxybenzoic acid
Names & synonyms
76254-25-62-(cyanomethyl)-5-methoxybenzoic acidBenzoicacid, 2-(cyanomethyl)-5-methoxy-NSC338229SCHEMBL3963942DTXSID90318969NSC-338229
Database identifiers
- CAS
76254-25-6- PubChem CID
- 334034
- DTXSID
DTXSID90318969
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 70.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 255
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Compound notes
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