Basic information
- CAS
51234-25-4- Standard SMILES
CC(C#N)c1ccc2oc(-c3ccccc3)nc2c1- InChIKey
YFOCIWCOHSRRKX-UHFFFAOYSA-N- Molecular formula
- C16H12N2O
- Average molar mass
- 248.28 g/mol
- Monoisotopic mass
- 248.09496301
Names & identifiers
- Preferred name
- 5-Benzoxazoleacetonitrile, alpha-methyl-2-phenyl-
- IUPAC
- 2-(2-phenyl-1,3-benzoxazol-5-yl)propanenitrile
Names & synonyms
51234-25-45-Benzoxazoleacetonitrile, alpha-methyl-2-phenyl-RefChem:1072658BRN 1081055alpha-Methyl-2-phenyl-5-benzoxazoleacetonitrile2-(2-phenyl-1,3-benzoxazol-5-yl)propanenitrileSCHEMBL9706335DTXSID80965502YFOCIWCOHSRRKX-UHFFFAOYSA-N2-(2-phenyl-5-benzoxazolyl)propionitrile
Database identifiers
- CAS
51234-25-4- PubChem CID
- 3039773
- DTXSID
DTXSID80965502
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 49.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 355
Related reactions
5 records
Compound notes
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