4-[(4,5-Dimethoxy-2-nitrophenyl)amino]butan-2-one
Basic information
- CAS
5468-87-1- Standard SMILES
COc1cc(NCCC(C)=O)c([N+](=O)[O-])cc1OC- InChIKey
OYMLETLKIKZBOE-UHFFFAOYSA-N- Molecular formula
- C12H16N2O5
- Average molar mass
- 268.27 g/mol
- Monoisotopic mass
- 268.10592162
Names & identifiers
- Preferred name
- 4-[(4,5-Dimethoxy-2-nitrophenyl)amino]butan-2-one
- IUPAC
- 4-(4,5-dimethoxy-2-nitroanilino)butan-2-one
Names & synonyms
5468-87-14-[(4,5-dimethoxy-2-nitrophenyl)amino]butan-2-one4-(4,5-dimethoxy-2-nitroanilino)butan-2-oneNSC15298CHEMBL1828853DTXSID90280071NSC-15298
Database identifiers
- CAS
5468-87-1- PubChem CID
- 225682
- DTXSID
DTXSID90280071- ChEMBL
CHEMBL1828853
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 93.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 318
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Compound notes
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