Basic information
- CAS
90417-68-8- Standard SMILES
NC(C=O)C(=O)c1ccc([N+](=O)[O-])cc1- InChIKey
ZIMDJKOGIYHXMV-UHFFFAOYSA-N- Molecular formula
- C9H8N2O4
- Average molar mass
- 208.17 g/mol
- Monoisotopic mass
- 208.04840674
Overview
metabolite of chloramphenicol isolated from blood
Names & identifiers
- Preferred name
- 1-(4-Nitrophenyl)-2-amino-1,3-propandedione
- IUPAC
- 2-amino-3-(4-nitrophenyl)-3-oxopropanal
- English name
- 1-(4-nitrophenyl)-2-amino-1,3-propandedione
- Molecular formula
- C9H8N2O4
- Molecular weight
- 208.17
Names & synonyms
Nitrophenylaminopropanedione90417-68-81-(4-Nitrophenyl)-2-amino-1,3-propandedioneRefChem:745352-amino-3-(4-nitrophenyl)-3-oxopropanalAmino(p-nitrobenzoyl)acetaldehydeDTXSID80920393Acetaldehyde, amino(p-nitrobenzoyl)-Benzenepropanal, α-amino-4-nitro-β-oxo-Acetaldehyde, amino(p-nitrobenzoyl)- (7CI)
Database identifiers
- CAS
90417-68-8- PubChem CID
- 146166
- DTXSID
DTXSID80920393
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 106 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 266
Physicochemical properties
- Melting point
- 150 · 150-155 °C
- Boiling point
- 373.6 · 373.6±42.0 °C(Predicted)
- Density
- 1.381 · 1.381±0.06 g/cm3(Predicted)
- pka
- 7.3 · 7.30±0.59(Predicted)
Chemistry & industry
Suppliers1 total
CHEMSTEP[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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