2-[2-(Benzylamino)-1-nitroethenyl]cyclohexa-2,5-diene-1,4-dione
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Basic information
- CAS
134387-69-2- Standard SMILES
O=C1C=CC(=O)C(C(=CNCc2ccccc2)[N+](=O)[O-])=C1- InChIKey
WFVASBKHAATHJM-UHFFFAOYSA-N- Molecular formula
- C15H12N2O4
- Average molar mass
- 284.27 g/mol
- Monoisotopic mass
- 284.07970687
Names & identifiers
- Preferred name
- 2-[2-(Benzylamino)-1-nitroethenyl]cyclohexa-2,5-diene-1,4-dione
- IUPAC
- 2-[2-(benzylamino)-1-nitroethenyl]cyclohexa-2,5-diene-1,4-dione
- English name
- 2-{2-(benzylamino)-1-nitrovinyl}benzo-1,4-quinone
- Molecular formula
- C15H12N2O4
- Molecular weight
- 284.27
Names & synonyms
CBMicro_0481132-{2-(benzylamino)-1-nitrovinyl}benzo-1,4-quinone2,5-Cyclohexadiene-1,4-dione, 2-[1-nitro-2-[(phenylmethyl)amino]ethenyl]-
Database identifiers
- CAS
134387-69-2- PubChem CID
- 4661052
Properties
Computed structural propertiesFilling in
- XLogP
- 1.6
- Topological polar surface area
- 92 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 534
Physicochemical properties
- Melting point
- 165 °C · 165 °C(Solv: ethyl acetate (141-78-6))
- Boiling point
- 412.2 · 412.2±45.0 °C(Predicted)
- Density
- 1.351 · 1.351±0.06 g/cm3(Predicted)
- pka
- 0.78 · 0.78±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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