3-nitro-4-[(propan-2-yl)amino]benzonitrile

• ChemBase ID: 286786
• Molecular Formular: C10H11N3O2
• Molecular Mass: 205.21324
• Monoisotopic Mass: 205.08512661
• SMILES: N#Cc1ccc(NC(C)C)c([N+](=O)[O-])c1
• Canonical SMILES: N#Cc1ccc(c(c1)[N+](=O)[O-])NC(C)C
• InChI: InChI=1S/C10H11N3O2/c1-7(2)12-9-4-3-8(6-11)5-10(9)13(14)15/h3-5,7,12H,1-2H3
• InChIKey: UMTOOOMUGFVLDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-4-[(propan-2-yl)amino]benzonitrile
• IUPAC Traditional name: 4-(isopropylamino)-3-nitrobenzonitrile
• Synonyms: 4-(Isopropylamino)-3-nitrobenzonitrile

Database IDs

• CAS Number: 355022-17-2
• PubChem SID: 180672317
• PubChem CID: 2794602

CALCULATED PROPERTIES

• Acid pKa: 10.662902
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6654873
• LogD (pH = 7.4): 2.6654873
• Log P: 2.6654873
• Molar Refractivity: 57.4613 cm^3
• Polarizability: 20.707329 Å^3
• Polar Surface Area: 78.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%