6-Butyl-4-nitroquinoline 1-oxide
Basic information
- CAS
21070-32-6- Standard SMILES
CCCCc1ccc2c(c1)c([N+](=O)[O-])cc[n+]2[O-]- InChIKey
ZXRKSBGQDZHLKU-UHFFFAOYSA-N- Molecular formula
- C13H14N2O3
- Average molar mass
- 246.26 g/mol
- Monoisotopic mass
- 246.10044231
Names & identifiers
- Preferred name
- 6-Butyl-4-nitroquinoline 1-oxide
- IUPAC
- 6-butyl-4-nitro-1-oxidoquinolin-1-ium
- English name
- 6-Butyl-4-nitroquinoline 1-oxide
- Molecular formula
- C13H14N2O3
- Molecular weight
- 246.26
Names & synonyms
6-Butyl-4-nitroquinoline 1-oxide21070-32-6Quinoline, 6-butyl-4-nitro-, 1-oxideSCHEMBL3373512CHEMBL3244948DTXSID901752966-Butyl-4-nitro-1-oxo-1lambda~5~-quinoline
Database identifiers
- CAS
21070-32-6- PubChem CID
- 88776
- DTXSID
DTXSID90175296- ChEMBL
CHEMBL3244948- Nikkaji
- J36.509B
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 71.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 292
Physicochemical properties
- Boiling point
- 389.26 °C · 389.26°C (rough estimate)
- Density
- 1.1855 · 1.1855 (rough estimate)
- refractive index
- 1.645 · 1.6450 (estimate)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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