3-(3-nitrophenoxy)azetidine

• ChemBase ID: 46075
• Molecular Formular: C9H10N2O3
• Molecular Mass: 194.1873
• Monoisotopic Mass: 194.06914219
• SMILES: [N+](=O)(c1cc(OC2CNC2)ccc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)OC1CNC1
• InChI: InChI=1S/C9H10N2O3/c12-11(13)7-2-1-3-8(4-7)14-9-5-10-6-9/h1-4,9-10H,5-6H2
• InChIKey: OBOGYFVCVNUEKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-nitrophenoxy)azetidine
• IUPAC Traditional name: 3-(3-nitrophenoxy)azetidine
• Synonyms: 3-(3-Nitrophenoxy)azetidine

Database IDs

• MDL Number: MFCD09861894
• PubChem SID: 162050838
• PubChem CID: 24902331

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5477461
• LogD (pH = 7.4): 0.11483797
• Log P: 1.2793975
• Molar Refractivity: 50.2715 cm^3
• Polarizability: 19.22251 Å^3
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false