2-nitro-1-N-(prop-2-en-1-yl)benzene-1,4-diamine

• ChemBase ID: 74369
• Molecular Formular: C9H11N3O2
• Molecular Mass: 193.20254
• Monoisotopic Mass: 193.08512661
• SMILES: Nc1ccc(c(c1)[N+](=O)[O-])NCC=C
• Canonical SMILES: C=CCNc1ccc(cc1[N+](=O)[O-])N
• InChI: InChI=1S/C9H11N3O2/c1-2-5-11-8-4-3-7(10)6-9(8)12(13)14/h2-4,6,11H,1,5,10H2
• InChIKey: CXRMOOSWBWJUCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitro-1-N-(prop-2-en-1-yl)benzene-1,4-diamine
• IUPAC Traditional name: 2-nitro-1-N-(prop-2-en-1-yl)benzene-1,4-diamine
• Synonyms: N-(4-Amino-2-nitrophenyl)allylamine; 2-Nitro-N1-(prop-2-en-1-yl)benzene-1,4-diamine; 4-(N-Allylamino)-3-nitroaniline

Database IDs

• CAS Number: 160219-76-1
• MDL Number: MFCD06796289
• PubChem SID: 162039288
• PubChem CID: 23500036

CALCULATED PROPERTIES

• Acid pKa: 15.05489
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9269338
• LogD (pH = 7.4): 1.9381866
• Log P: 1.938332
• Molar Refractivity: 57.4396 cm^3
• Polarizability: 19.766993 Å^3
• Polar Surface Area: 83.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Harmful/Keep Cold