5-nitro-2-[(pyridin-3-ylmethyl)amino]benzonitrile

• ChemBase ID: 33956
• Molecular Formular: C13H10N4O2
• Molecular Mass: 254.2441
• Monoisotopic Mass: 254.08037558
• SMILES: [N+](=O)(c1cc(C#N)c(NCc2cnccc2)cc1)[O-]
• Canonical SMILES: N#Cc1cc(ccc1NCc1cccnc1)[N+](=O)[O-]
• InChI: InChI=1S/C13H10N4O2/c14-7-11-6-12(17(18)19)3-4-13(11)16-9-10-2-1-5-15-8-10/h1-6,8,16H,9H2
• InChIKey: FUPNRVCRPRAGGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2-[(pyridin-3-ylmethyl)amino]benzonitrile
• IUPAC Traditional name: 5-nitro-2-[(pyridin-3-ylmethyl)amino]benzonitrile
• Synonyms: 5-Nitro-2-[(pyridin-3-ylmethyl)amino]benzonitrile

Database IDs

• MDL Number: MFCD05365674
• PubChem SID: 160997263
• PubChem CID: 3687129

CALCULATED PROPERTIES

• Acid pKa: 12.45838
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.676276
• LogD (pH = 7.4): 1.7478899
• Log P: 1.7489051
• Molar Refractivity: 71.7538 cm^3
• Polarizability: 25.709303 Å^3
• Polar Surface Area: 94.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false