2-(2H-1,3-Benzodioxol-5-yl)-6-methoxy-3-nitro-2H-1-benzopyran
Basic information
- CAS
59528-35-7- Standard SMILES
COc1ccc2c(c1)C=C([N+](=O)[O-])C(c1ccc3c(c1)OCO3)O2- InChIKey
PUEHCRFBJIAKTB-UHFFFAOYSA-N- Molecular formula
- C17H13NO6
- Average molar mass
- 327.29 g/mol
- Monoisotopic mass
- 327.07428713
Names & identifiers
- Preferred name
- 2-(2H-1,3-Benzodioxol-5-yl)-6-methoxy-3-nitro-2H-1-benzopyran
- IUPAC
- 2-(1,3-benzodioxol-5-yl)-6-methoxy-3-nitro-2H-chromene
- English name
- 6-Methoxy-2-(3,4-methylenedioxyphenyl)-3-nitro-2H-1-benzopyran
- Molecular formula
- C17H13NO6
- Molecular weight
- 327.29
Names & synonyms
59528-35-7DTXSID809749372-(2H-1,3-Benzodioxol-5-yl)-6-methoxy-3-nitro-2H-1-benzopyranRefChem:1060957DTXCID3014023536-Methoxy-2-(3,4-methylenedioxyphenyl)-3-nitro-2H-1-benzopyran2H-1-BENZOPYRAN, 6-METHOXY-2-(3,4-METHYLENEDIOXYPHENYL)-3-NITRO-2H-1-Benzopyran, 2-(1,3-benzodioxol-5-yl)-6-methoxy-3-nitro-
Database identifiers
- CAS
59528-35-7- PubChem CID
- 43038
- DTXSID
DTXSID80974937- Nikkaji
- J132.089K
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 82.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 518
Physicochemical properties
- Boiling point
- 496.1 · 496.1±45.0 °C(Predicted)
- Density
- 1.46 · 1.46±0.1 g/cm3(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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