2-Nitropentane
Basic information
- CAS
4609-89-6- Standard SMILES
CCCC(C)[N+](=O)[O-]- InChIKey
JOIWPCUDRRYOQH-UHFFFAOYSA-N- Molecular formula
- C5H11NO2
- Average molar mass
- 117.15 g/mol
- Monoisotopic mass
- 117.07897859
Names & identifiers
- Preferred name
- 2-Nitropentane
- IUPAC
- 2-nitropentane
- English name
- Pentane, 2-nitro-
- Molecular formula
- C5H11NO2
- Molecular weight
- 117.15
Names & synonyms
2-Nitropentane4609-89-6DTXSID60963501RefChem:1063934DTXCID801391250Pentane, 2-nitro-2-nitro-pentane2-Nitropentane #Pentane, 2-nitroSCHEMBL267634SCHEMBL2799449SCHEMBL2800896
Show more names
SCHEMBL4585161SCHEMBL11532788
Database identifiers
- CAS
4609-89-6- PubChem CID
- 145756
- DTXSID
DTXSID60963501
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 45.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 77
Physicochemical properties
- Melting point
- 24.33 °C · 24.33°C (estimate)
- Boiling point
- 168.95 °C · 168.95°C (estimate)
- Density
- 0.938 · 0.9380
- refractive index
- 1.409 · 1.4090
- pka
- 8.44 · 8.44±0.13(Predicted)
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Related reactions
2 records
Compound notes
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