5-nitro-2-[(thiophen-2-ylmethyl)amino]benzonitrile

• ChemBase ID: 33953
• Molecular Formular: C12H9N3O2S
• Molecular Mass: 259.28376
• Monoisotopic Mass: 259.04154754
• SMILES: [N+](=O)(c1cc(C#N)c(NCc2sccc2)cc1)[O-]
• Canonical SMILES: N#Cc1cc(ccc1NCc1cccs1)[N+](=O)[O-]
• InChI: InChI=1S/C12H9N3O2S/c13-7-9-6-10(15(16)17)3-4-12(9)14-8-11-2-1-5-18-11/h1-6,14H,8H2
• InChIKey: TTWOCFMBKZTKMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07710127
• PubChem SID: 160997260
• PubChem CID: 7410316

CALCULATED PROPERTIES

• Acid pKa: 14.176483
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.879459
• LogD (pH = 7.4): 2.8794587
• Log P: 2.879459
• Molar Refractivity: 70.8006 cm^3
• Polarizability: 25.291069 Å^3
• Polar Surface Area: 81.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false