2-Methyl-4-nitroquinoline 1-oxide
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Basic information
- CAS
4831-62-3- Standard SMILES
Cc1cc([N+](=O)[O-])c2ccccc2[n+]1[O-]- InChIKey
YRPLTHBJMGSMKH-UHFFFAOYSA-N- Molecular formula
- C10H8N2O3
- Average molar mass
- 204.18 g/mol
- Monoisotopic mass
- 204.05349212
Overview
structure
Names & identifiers
- Preferred name
- 2-Methyl-4-nitroquinoline 1-oxide
- IUPAC
- 2-methyl-4-nitro-1-oxidoquinolin-1-ium
- English name
- 2-methyl-4-nitroquinoline 1-oxide
- Molecular formula
- C10H8N2O3
- Molecular weight
- 204.18
Names & synonyms
2-Methyl-4-nitroquinoline 1-oxide4831-62-32-Methyl-4-nitroquinoline-1-oxide4-Nitroquinaldine 1-oxide2-Methyl-4-nitroquinoline N-oxideQuinoline, 2-methyl-4-nitro, 1-oxideNSC-19646Y8LXX7Q5PCNSC-144470DTXSID401974882-methyl-4-nitroquinoline-N-oxideRefChem:88140
Show more names
Fampridine Impurity 71Bedaquiline Impurity 70Quinoline, 2-methyl-4-nitro-, 1-oxide
DTXCID501199794-Nitroquinaldine N-oxide2-methyl-4-nitro-1-oxidoquinolin-1-ium4-Nitroquinaldine-N-oxideWLN: T66 BNJ BO C1 ENWMLS001049303SCHEMBL5157864CHEMBL1364999
Database identifiers
- CAS
4831-62-3- PubChem CID
- 78545
- DTXSID
DTXSID40197488- ChEMBL
CHEMBL1364999- UNII
- Y8LXX7Q5PC
- Nikkaji
- J2.220I
Properties
Computed structural propertiesFilling in
- XLogP
- 1.3
- Topological polar surface area
- 71.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 254
Experimental & physicochemical properties
Solubility>30.6 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 157 °C · 157°C (rough estimate)
- Boiling point
- 342.67 °C · 342.67°C (rough estimate)
- Density
- 1.3244 · 1.3244 (rough estimate)
- refractive index
- 1.591 · 1.5910 (estimate)
- FDA UNII
- 8 LXX7Q5PC · Y8LXX7Q5PC
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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