2-(azetidin-3-yloxy)-5-nitropyridine

• ChemBase ID: 46104
• Molecular Formular: C8H9N3O3
• Molecular Mass: 195.17536
• Monoisotopic Mass: 195.06439116
• SMILES: [N+](=O)(c1cnc(OC2CNC2)cc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(nc1)OC1CNC1
• InChI: InChI=1S/C8H9N3O3/c12-11(13)6-1-2-8(10-3-6)14-7-4-9-5-7/h1-3,7,9H,4-5H2
• InChIKey: QTSLAQHZNYRVPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azetidin-3-yloxy)-5-nitropyridine
• IUPAC Traditional name: 2-(azetidin-3-yloxy)-5-nitropyridine
• Synonyms: 2-(3-Azetidinyloxy)-5-nitropyridine

Database IDs

• MDL Number: MFCD13559992
• PubChem SID: 162050867
• PubChem CID: 53408728

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.109704
• LogD (pH = 7.4): -0.42057502
• Log P: 0.6561825
• Molar Refractivity: 48.4281 cm^3
• Polarizability: 18.381311 Å^3
• Polar Surface Area: 79.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false