3-[5-Chloro-6-(cyano-dimethyl-methyl)-pyridin-3-yl]-propionic acid
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Basic information
- Standard SMILES
CC(C)(C#N)c1ncc(CCC(=O)O)cc1Cl- InChIKey
AXHGDZLEPCGRSG-UHFFFAOYSA-N- Molecular formula
- C12H13ClN2O2
- Average molar mass
- 252.69 g/mol
- Monoisotopic mass
- 252.0665554
Names & identifiers
- Preferred name
- 3-[5-Chloro-6-(cyano-dimethyl-methyl)-pyridin-3-yl]-propionic acid
- IUPAC
- 3-[5-chloro-6-(2-cyanopropan-2-yl)-3-pyridinyl]propanoic acid
Names & synonyms
SCHEMBL1581479AXHGDZLEPCGRSG-UHFFFAOYSA-N3-[5-Chloro-6-(cyano-dimethyl-methyl)-pyridin-3-yl]-propionic acid
Database identifiers
- PubChem CID
- 58764008
Properties
Computed structural propertiesFilling in
- XLogP
- 1.9
- Topological polar surface area
- 74 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 335
Related reactions
4 records
Compound notes
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