2-nitro-6-(prop-2-en-1-yl)aniline

• ChemBase ID: 50331
• Molecular Formular: C9H10N2O2
• Molecular Mass: 178.1879
• Monoisotopic Mass: 178.07422757
• SMILES: [N+](=O)(c1c(c(CC=C)ccc1)N)[O-]
• Canonical SMILES: C=CCc1cccc(c1N)[N+](=O)[O-]
• InChI: InChI=1S/C9H10N2O2/c1-2-4-7-5-3-6-8(9(7)10)11(12)13/h2-3,5-6H,1,4,10H2
• InChIKey: SBCUCTGDLIUQRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitro-6-(prop-2-en-1-yl)aniline
• IUPAC Traditional name: 2-nitro-6-(prop-2-en-1-yl)aniline
• Synonyms: 2-Allyl-6-nitroaniline

Database IDs

• MDL Number: MFCD13562932
• PubChem SID: 162055094
• PubChem CID: 10986834

CALCULATED PROPERTIES

• Acid pKa: 14.806126
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8328745
• LogD (pH = 7.4): 2.8328748
• Log P: 2.8328748
• Molar Refractivity: 52.3704 cm^3
• Polarizability: 18.612856 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false