2-(methylamino)-5-nitrobenzonitrile

• ChemBase ID: 58016
• Molecular Formular: C8H7N3O2
• Molecular Mass: 177.16008
• Monoisotopic Mass: 177.05382648
• SMILES: [N+](=O)(c1cc(C#N)c(cc1)NC)[O-]
• Canonical SMILES: N#Cc1cc(ccc1NC)[N+](=O)[O-]
• InChI: InChI=1S/C8H7N3O2/c1-10-8-3-2-7(11(12)13)4-6(8)5-9/h2-4,10H,1H3
• InChIKey: WSFLKAUDLAPTQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)-5-nitrobenzonitrile
• IUPAC Traditional name: 2-(methylamino)-5-nitrobenzonitrile
• Synonyms: 2-(Methylamino)-5-nitrobenzonitrile

Database IDs

• MDL Number: MFCD01016948
• PubChem SID: 162062779
• PubChem CID: 13086928

CALCULATED PROPERTIES

• Acid pKa: 15.327789
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2421042
• LogD (pH = 7.4): 1.2421043
• Log P: 1.2421043
• Molar Refractivity: 49.2981 cm^3
• Polarizability: 17.046904 Å^3
• Polar Surface Area: 81.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false