Basic information
- CAS
79892-85-6- Standard SMILES
Nc1cc2cc([N+](=O)[O-])ccc2oc1=O- InChIKey
JQARZSMORFTYHY-UHFFFAOYSA-N- Molecular formula
- C9H6N2O4
- Average molar mass
- 206.15 g/mol
- Monoisotopic mass
- 206.03275668
Names & identifiers
- Preferred name
- 3-Amino-6-(hydroxy(oxido)amino)-2H-chromen-2-one
- IUPAC
- 3-amino-6-nitrochromen-2-one
- English name
- 3-Amino-6-nitro-2H-1-benzopyran-2-one
- Molecular formula
- C9H6N2O4
- Molecular weight
- 206.15
Names & synonyms
79892-85-63-Amino-6-(hydroxy(oxido)amino)-2H-chromen-2-oneNSC 359702DTXSID50229946RefChem:276567DTXCID001524373-amino-6-nitro-2H-chromen-2-one3-amino-6-nitrochromen-2-one3-Amino-6-nitro-2H-1-benzopyran-2-oneNSC359702NSC-3597023-Amino-6-nitrocoumarin
Show more names
2H-1-Benzopyran-2-one, 3-amino-6-nitro-
3-amino-6-nitro-chromen-2-oneMaybridge1_000975Coumarin, 3-amino-6-nitro-SCHEMBL7126754HMS544E0792D39X67JTAKOS003598381CCG-234604
Database identifiers
- CAS
79892-85-6- PubChem CID
- 338233
- DTXSID
DTXSID50229946- UNII
- 92D39X67JT
- Nikkaji
- J267.453J
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 98.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 0
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 333
Physicochemical properties
- Melting point
- 202 °C · 202 °C(Solv: water (7732-18-5))
- Boiling point
- 454.3 · 454.3±45.0 °C(Predicted)
- Density
- 1.532 · 1.532±0.06 g/cm3(Predicted)
- pka
- 2.22 · 2.22±0.20(Predicted)
- FDA UNII
- 92 D39X67JT · 92D39X67JT
Related reactions
1 records
Compound notes
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