Basic information
- CAS
581780-38-3- Standard SMILES
O=C(C=Cc1ccc2c(c1)OCO2)Nc1ccc([N+](=O)[O-])cn1- InChIKey
YPYRGGVWTUKMDY-UHFFFAOYSA-N- Molecular formula
- C15H11N3O5
- Average molar mass
- 313.26 g/mol
- Monoisotopic mass
- 313.06987046
Names & identifiers
- Preferred name
- 3-(1,3-benzodioxol-5-yl)-N-(5-nitro-2-pyridinyl)prop-2-enamide
- IUPAC
- 3-(1,3-benzodioxol-5-yl)-N-(5-nitro-2-pyridinyl)prop-2-enamide
- English name
- 3-(1,3-benzodioxol-5-yl)-N-{5-nitro-2-pyridinyl}acrylamide
- Molecular formula
- C15H11N3O5
- Molecular weight
- 313.27
Names & synonyms
3-(1,3-benzodioxol-5-yl)-N-{5-nitro-2-pyridinyl}acrylamide
Database identifiers
- CAS
581780-38-3- PubChem CID
- 2933108
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 106 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 478
Physicochemical properties
- Boiling point
- 594.377 · 594.377±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.509 · 1.509±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 8.501 · 8.501±0.46(predicted)
Chemistry & industry
Suppliers1 total
SPECS[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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