Basic information
- CAS
89586-42-5- Standard SMILES
CC(=O)Oc1c([N+](=O)[O-])c(C)cc2cc(C)oc(=O)c12- InChIKey
GNABCWNAWRSWAD-UHFFFAOYSA-N- Molecular formula
- C13H11NO6
- Average molar mass
- 277.23 g/mol
- Monoisotopic mass
- 277.05863707
Names & identifiers
- Preferred name
- 1H-2-Benzopyran-1-one, 8-(acetyloxy)-3,6-dimethyl-7-nitro-
- IUPAC
- (3,6-dimethyl-7-nitro-1-oxoisochromen-8-yl) acetate
Names & synonyms
1H-2-Benzopyran-1-one, 8-(acetyloxy)-3,6-dimethyl-7-nitro-89586-42-5DTXSID90337251RefChem:237307DTXCID30288339GNABCWNAWRSWAD-UHFFFAOYSA-N3,6-Dimethyl-7-nitro-1-oxo-1H-2-benzopyran-8-yl acetate3,6-Dimethyl-7-nitro-1-oxo-1H-isochromen-8-yl acetate #
Database identifiers
- CAS
89586-42-5- PubChem CID
- 540653
- DTXSID
DTXSID90337251
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 98.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 480
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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