Basic information
- CAS
21259-77-8- Standard SMILES
CC1=Cc2ccccc2C(C#N)N1C(=O)c1ccccc1- InChIKey
XZDFOLUDAFZNQX-UHFFFAOYSA-N- Molecular formula
- C18H14N2O
- Average molar mass
- 274.3 g/mol
- Monoisotopic mass
- 274.11061307
Names & identifiers
- Preferred name
- 2-Benzoyl-3-methyl-1,2-dihydroisoquinoline-1-carbonitrile
- IUPAC
- 2-benzoyl-3-methyl-1H-isoquinoline-1-carbonitrile
Names & synonyms
21259-77-82-benzoyl-3-methyl-1,2-dihydroisoquinoline-1-carbonitrileDTXSID40295296RefChem:256454DTXCID302464342-benzoyl-3-methyl-1H-isoquinoline-1-carbonitrile2-benzoyl-3-methyl-1,2-dihydro-1-isoquinolinecarbonitrile1-Isoquinolinecarbonitrile,2-benzoyl-1,2-dihydro-3-methyl-NSC101033NCIOpen2_007006MLS000702393CHEMBL1341421
Show more names
HMS2604A04NSC-101033SMR000226380AE-017/30049008AG-777/36181006
Database identifiers
- CAS
21259-77-8- PubChem CID
- 265192
- DTXSID
DTXSID40295296- ChEMBL
CHEMBL1341421- Nikkaji
- J3.112.139F
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 44.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 481
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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