Basic information
- Standard SMILES
CC[C@H](C)Nc1cc(C(=O)OC)cc(C#N)n1- InChIKey
NSYIGPCGXVSSID-QMMMGPOBSA-N- Molecular formula
- C12H15N3O2
- Average molar mass
- 233.27 g/mol
- Monoisotopic mass
- 233.11642673
Names & identifiers
- Preferred name
- (S)-2-sec-Butylamino-6-cyano-isonicotinic acid methyl ester
- IUPAC
- methyl 2-[[(2S)-butan-2-yl]amino]-6-cyanopyridine-4-carboxylate
Names & synonyms
SCHEMBL3854040NSYIGPCGXVSSID-QMMMGPOBSA-N869528-23-4DB-206215(S)-2-sec-Butylamino-6-cyano-isonicotinic acid methyl ester4-Pyridinecarboxylic acid, 2-cyano-6-[[(s)-1-methylpropyl]amino]-, methyl ester
Database identifiers
- PubChem CID
- 68814564
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 75 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 310
Related reactions
8 records
Compound notes
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