Basic information
- CAS
50527-29-2- Standard SMILES
O=c1oc2ccccc2c(NCc2ccccc2)c1[N+](=O)[O-]- InChIKey
DLBIJZSVHCCMOX-UHFFFAOYSA-N- Molecular formula
- C16H12N2O4
- Average molar mass
- 296.28 g/mol
- Monoisotopic mass
- 296.07970687
Names & identifiers
- Preferred name
- 4-Benzylamino-3-nitrocoumarin
- IUPAC
- 4-(benzylamino)-3-nitrochromen-2-one
Names & synonyms
4-Benzylamino-3-nitrocoumarin50527-29-24-(benzylamino)-3-nitro-2H-chromen-2-oneCOUMARIN, 4-BENZYLAMINO-3-NITRO-4-(Benzylamino)-3-nitro-2H-1-benzopyran-2-oneBRN 16560904-Benzylamino-3-nitro-chromen-2-oneOprea1_573197MLS000561280CHEMBL3191916DTXSID60198533HMS2525K17
Show more names
AKOS0006373923-nitro-4-[benzylamino]chromen-2-oneNCGC00245220-01SMR000176402ST50244913AH-034/32475045SR-01000390134SR-01000390134-1
Database identifiers
- CAS
50527-29-2- PubChem CID
- 39684
- DTXSID
DTXSID60198533- ChEMBL
CHEMBL3191916- Nikkaji
- J67.666G
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 84.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 477
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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