2-(Nitromethyl)cyclohept-2-en-1-one
Basic information
- CAS
113526-10-6- Standard SMILES
O=C1CCCCC=C1C[N+](=O)[O-]- InChIKey
QKCZSBAMWCUNSI-UHFFFAOYSA-N- Molecular formula
- C8H11NO3
- Average molar mass
- 169.18 g/mol
- Monoisotopic mass
- 169.07389321
Names & identifiers
- Preferred name
- 2-(Nitromethyl)cyclohept-2-en-1-one
- IUPAC
- 2-(nitromethyl)cyclohept-2-en-1-one
Names & synonyms
2-(nitromethyl)cyclohept-2-en-1-one113526-10-6DTXSID70454955RefChem:254447DTXCID60405774NSC7428842-(Nitromethyl)-2-cyclohepten-1-oneNSC-742884
Database identifiers
- CAS
113526-10-6- PubChem CID
- 11095045
- DTXSID
DTXSID70454955
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 62.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 227
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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