3-(4-methoxyphenoxy)-5-nitroaniline

• ChemBase ID: 57088
• Molecular Formular: C13H12N2O4
• Molecular Mass: 260.24538
• Monoisotopic Mass: 260.07970687
• SMILES: O(c1cc(cc(c1)[N+](=O)[O-])N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Oc1cc(N)cc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C13H12N2O4/c1-18-11-2-4-12(5-3-11)19-13-7-9(14)6-10(8-13)15(16)17/h2-8H,14H2,1H3
• InChIKey: UDXNZQXLYASLAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenoxy)-5-nitroaniline
• IUPAC Traditional name: 3-(4-methoxyphenoxy)-5-nitroaniline
• Synonyms: [3-(4-Methoxyphenoxy)-5-nitrophenyl]amine

Database IDs

• MDL Number: MFCD03419558
• PubChem SID: 162061851
• PubChem CID: 7018395

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.426871
• LogD (pH = 7.4): 2.4269195
• Log P: 2.42692
• Molar Refractivity: 70.7871 cm^3
• Polarizability: 26.199627 Å^3
• Polar Surface Area: 90.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false