4-(methylamino)-3-nitrobenzonitrile

• ChemBase ID: 289915
• Molecular Formular: C8H7N3O2
• Molecular Mass: 177.16008
• Monoisotopic Mass: 177.05382648
• SMILES: N#Cc1ccc(NC)c([N+](=O)[O-])c1
• Canonical SMILES: CNc1ccc(cc1[N+](=O)[O-])C#N
• InChI: InChI=1S/C8H7N3O2/c1-10-7-3-2-6(5-9)4-8(7)11(12)13/h2-4,10H,1H3
• InChIKey: KTWMUUHEGDUZCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylamino)-3-nitrobenzonitrile
• IUPAC Traditional name: 4-(methylamino)-3-nitrobenzonitrile
• Synonyms: 4-(Methylamino)-3-nitrobenzonitrile

Database IDs

• CAS Number: 64910-45-8
• PubChem SID: 180675446
• PubChem CID: 4600715

CALCULATED PROPERTIES

• Acid pKa: 11.902468
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8921043
• LogD (pH = 7.4): 1.8921043
• Log P: 1.8921043
• Molar Refractivity: 48.2939 cm^3
• Polarizability: 17.047615 Å^3
• Polar Surface Area: 78.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%