Basic information
- CAS
50527-30-5- Standard SMILES
O=c1oc2ccccc2c(Nc2ccccc2)c1[N+](=O)[O-]- InChIKey
PUDUMDVYKGGXBP-UHFFFAOYSA-N- Molecular formula
- C15H10N2O4
- Average molar mass
- 282.25 g/mol
- Monoisotopic mass
- 282.0640568
Names & identifiers
- Preferred name
- Coumarin, 4-anilino-3-nitro-
- IUPAC
- 4-anilino-3-nitrochromen-2-one
- English name
- 4-anilino-3-nitro-2H-chromen-2-one
- Molecular formula
- C15H10N2O4
- Molecular weight
- 282.25
Names & synonyms
50527-30-5COUMARIN, 4-ANILINO-3-NITRO-3-nitro-4-(phenylamino)-2H-chromen-2-one3-Nitro-4-phenylamino-chromen-2-one4-(PHENYLAMINO)-3-NITROCOUMARIN4-Anilino-3-nitro-2H-1-benzopyran-2-one4-Anilino-3-nitrocoumarin4-anilino-3-nitrochromen-2-oneBRN 16553454-anilino-3-nitro-2H-chromen-2-oneOprea1_756109MLS000526818
Show more names
2H-1-Benzopyran-2-one, 3-nitro-4-(phenylamino)-
CHEMBL1972977DTXSID20198534HMS2187G08STL046869AKOS000637423AKOS0057002313-nitro-4-(phenylamino)chromen-2-oneNCGC00245221-01
Database identifiers
- CAS
50527-30-5- PubChem CID
- 39685
- DTXSID
DTXSID20198534- ChEMBL
CHEMBL1972977- Nikkaji
- J67.665I
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 84.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 463
Physicochemical properties
- Boiling point
- 442.1 · 442.1±45.0 °C(Predicted)
- Density
- 1.43 · 1.43±0.1 g/cm3(Predicted)
- pka
- -3.07 · -3.07±0.20(Predicted)
Chemistry & industry
Suppliers2 total
Interbioscreen Ltd.[email protected]
SPECS[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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