Basic information
- CAS
82635-58-3- Standard SMILES
Cc1ccc2c(=O)n3cc(CCC#N)cc3c(=O)[nH]c2c1O- InChIKey
MJQTZSQVIKLPDW-UHFFFAOYSA-N- Molecular formula
- C16H13N3O3
- Average molar mass
- 295.29 g/mol
- Monoisotopic mass
- 295.09569129
Names & identifiers
- Preferred name
- 3-(4-hydroxy-3-methyl-6,11-dioxo-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl)propanenitrile
- IUPAC
- 3-(4-hydroxy-3-methyl-6,11-dioxo-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl)propanenitrile
Names & synonyms
82635-58-3NSC2973303-(4-hydroxy-3-methyl-6,11-dioxo-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl)propanenitrileDTXSID40315786NSC-2973303-(9-Hydroxy-8-methyl-5,11-dioxo-10,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)propanenitrile
Database identifiers
- CAS
82635-58-3- PubChem CID
- 326293
- DTXSID
DTXSID40315786
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 95.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 526
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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