Basic information
- CAS
344450-39-1- Standard SMILES
COC(=O)c1ccncc1-c1cccc([N+](=O)[O-])c1- InChIKey
RAHGDTWPIYJWDJ-UHFFFAOYSA-N- Molecular formula
- C13H10N2O4
- Average molar mass
- 258.23 g/mol
- Monoisotopic mass
- 258.0640568
Names & identifiers
- Preferred name
- Methyl 3-(3-nitrophenyl)isonicotinate
- IUPAC
- methyl 3-(3-nitrophenyl)pyridine-4-carboxylate
- English name
- 3-(3-Nitrophenyl)-4-pyridinecarboxylicacidmethylester
- Molecular formula
- C13H10N2O4
- Molecular weight
- 258.23
Names & synonyms
344450-39-1methyl 3-(3-nitrophenyl)isonicotinate3-(3-NITROPHENYL)-4-PYRIDINECARBOXYLIC ACID METHYL ESTERMethyl 3-(3-nitrophenyl)pyridine-4-carboxylateSCHEMBL2898125DTXSID70460970RAHGDTWPIYJWDJ-UHFFFAOYSA-NDB-2616784-Pyridinecarboxylic acid, 3-(3-nitrophenyl)-, methyl ester
Database identifiers
- CAS
344450-39-1- PubChem CID
- 11276909
- DTXSID
DTXSID70460970
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 85 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 342
Physicochemical properties
- Boiling point
- 436.6 · 436.6±40.0 °C(Predicted)
- Density
- 1.306 · 1.306±0.06 g/cm3(Predicted)
- pka
- 2.25 · 2.25±0.18(Predicted)
Chemistry & industry
Suppliers1 total
Service Chemical Inc.[email protected]
Related reactions
3 records
Compound notes
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