2-(4-methoxyphenoxy)-3-nitropyridine

• ChemBase ID: 74146
• Molecular Formular: C12H10N2O4
• Molecular Mass: 246.2188
• Monoisotopic Mass: 246.06405681
• SMILES: n1c(c(ccc1)[N+](=O)[O-])Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Oc1ncccc1[N+](=O)[O-]
• InChI: InChI=1S/C12H10N2O4/c1-17-9-4-6-10(7-5-9)18-12-11(14(15)16)3-2-8-13-12/h2-8H,1H3
• InChIKey: RRWDAVSBLSUVEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenoxy)-3-nitropyridine
• IUPAC Traditional name: 2-(4-methoxyphenoxy)-3-nitropyridine
• Synonyms: 2-(4-Methoxyphenoxy)-3-nitropyridine

Database IDs

• CAS Number: 76893-48-6
• MDL Number: MFCD00829021
• PubChem SID: 162039065
• PubChem CID: 2775040

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.632631
• LogD (pH = 7.4): 2.632631
• Log P: 2.632631
• Molar Refractivity: 64.2433 cm^3
• Polarizability: 24.187443 Å^3
• Polar Surface Area: 77.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95-101°C

Safety Information

• Storage Warning: Harmful