1-N,3-N-dicyclopropyl-2-nitrobenzene-1,3-diamine

• ChemBase ID: 270154
• Molecular Formular: C12H15N3O2
• Molecular Mass: 233.2664
• Monoisotopic Mass: 233.11642674
• SMILES: c1([N+](=O)[O-])c(NC2CC2)cccc1NC1CC1
• Canonical SMILES: [O-][N+](=O)c1c(NC2CC2)cccc1NC1CC1
• InChI: InChI=1S/C12H15N3O2/c16-15(17)12-10(13-8-4-5-8)2-1-3-11(12)14-9-6-7-9/h1-3,8-9,13-14H,4-7H2
• InChIKey: ASTBJYMQFLPBJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N,3-N-dicyclopropyl-2-nitrobenzene-1,3-diamine
• IUPAC Traditional name: 1-N,3-N-dicyclopropyl-2-nitrobenzene-1,3-diamine
• Synonyms: 1-N,3-N-dicyclopropyl-2-nitrobenzene-1,3-diamine

Database IDs

• MDL Number: MFCD17167220
• PubChem SID: 164326064
• PubChem CID: 50987292

CALCULATED PROPERTIES

• Acid pKa: 13.309726
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0899153
• LogD (pH = 7.4): 3.0899153
• Log P: 3.0899153
• Molar Refractivity: 68.1927 cm^3
• Polarizability: 24.08137 Å^3
• Polar Surface Area: 69.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 3.043

Product Information

• Purity: 95%