3-nitro-5-(pyridin-3-yloxy)aniline

• ChemBase ID: 34442
• Molecular Formular: C11H9N3O3
• Molecular Mass: 231.20746
• Monoisotopic Mass: 231.06439116
• SMILES: c1(cc(cc(c1)N)Oc1cnccc1)[N+](=O)[O-]
• Canonical SMILES: Nc1cc(Oc2cccnc2)cc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C11H9N3O3/c12-8-4-9(14(15)16)6-11(5-8)17-10-2-1-3-13-7-10/h1-7H,12H2
• InChIKey: NWCLYURCWSIPSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-5-(pyridin-3-yloxy)aniline
• IUPAC Traditional name: 3-nitro-5-(pyridin-3-yloxy)aniline
• Synonyms: 3-Nitro-5-(pyridin-3-yloxy)aniline

Database IDs

• MDL Number: MFCD01103798
• PubChem SID: 160997749
• PubChem CID: 4084981

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3196833
• LogD (pH = 7.4): 1.3662828
• Log P: 1.3669188
• Molar Refractivity: 62.167 cm^3
• Polarizability: 22.793983 Å^3
• Polar Surface Area: 93.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false