Basic information
- CAS
77815-15-7- Standard SMILES
CC1([N+](=O)[O-])C=CC=CC1=O- InChIKey
RUJJOINXLWTDKO-UHFFFAOYSA-N- Molecular formula
- C7H7NO3
- Average molar mass
- 153.14 g/mol
- Monoisotopic mass
- 153.04259309
Names & identifiers
- Preferred name
- 6-Methyl-6-nitro-2,4-cyclohexadien-1-one
- IUPAC
- 6-methyl-6-nitrocyclohexa-2,4-dien-1-one
Names & synonyms
6-Methyl-6-nitro-2,4-cyclohexadien-1-one77815-15-7DTXSID2012764326-methyl-6-nitrocyclohexa-2,4-dien-1-oneInChI=1/C7H7NO3/c1-7(8(10)11)5-3-2-4-6(7)9/h2-5H,1H
Database identifiers
- CAS
77815-15-7- PubChem CID
- 12633879
- DTXSID
DTXSID201276432
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 62.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 261
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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