3-Nitrohexane-2,5-diol
Basic information
- CAS
127811-20-5- Standard SMILES
CC(O)CC(C(C)O)[N+](=O)[O-]- InChIKey
RDPJKIHYLCREJU-UHFFFAOYSA-N- Molecular formula
- C6H13NO4
- Average molar mass
- 163.17 g/mol
- Monoisotopic mass
- 163.0844579
Names & identifiers
- Preferred name
- 3-Nitrohexane-2,5-diol
- IUPAC
- 3-nitrohexane-2,5-diol
Names & synonyms
3-nitrohexane-2,5-diol127811-20-5Hexane-2,5-diol, 3-nitro-DTXSID80925989
Database identifiers
- CAS
127811-20-5- PubChem CID
- 180474
- DTXSID
DTXSID80925989- Nikkaji
- J462.225A
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 86.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 133
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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