3-(4-nitrophenoxy)aniline

• ChemBase ID: 89391
• Molecular Formular: C12H10N2O3
• Molecular Mass: 230.2194
• Monoisotopic Mass: 230.06914219
• SMILES: O(c1cc(ccc1)N)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: Nc1cccc(c1)Oc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C12H10N2O3/c13-9-2-1-3-12(8-9)17-11-6-4-10(5-7-11)14(15)16/h1-8H,13H2
• InChIKey: XTMXKDRGJKFRQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-nitrophenoxy)aniline
• IUPAC Traditional name: 3-(4-nitrophenoxy)aniline
• Synonyms: 3-Amino-4'-nitrodiphenyl ether

Database IDs

• CAS Number: 22528-34-3
• MDL Number: MFCD00190132
• PubChem SID: 162076271
• PubChem CID: 211166

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5808172
• LogD (pH = 7.4): 2.5845435
• Log P: 2.5845912
• Molar Refractivity: 64.3239 cm^3
• Polarizability: 23.661724 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true