2-[(furan-2-ylmethyl)amino]-5-nitrobenzonitrile

• ChemBase ID: 33954
• Molecular Formular: C12H9N3O3
• Molecular Mass: 243.21816
• Monoisotopic Mass: 243.06439116
• SMILES: [N+](=O)(c1cc(C#N)c(NCc2occc2)cc1)[O-]
• Canonical SMILES: N#Cc1cc(ccc1NCc1ccco1)[N+](=O)[O-]
• InChI: InChI=1S/C12H9N3O3/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: GWQOVKBNYCXJHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(furan-2-ylmethyl)amino]-5-nitrobenzonitrile
• IUPAC Traditional name: 2-[(furan-2-ylmethyl)amino]-5-nitrobenzonitrile
• Synonyms: 2-[(2-Furylmethyl)amino]-5-nitrobenzonitrile

Database IDs

• MDL Number: MFCD06679099
• PubChem SID: 160997261
• PubChem CID: 4783922

CALCULATED PROPERTIES

• Acid pKa: 13.451638
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.026824
• LogD (pH = 7.4): 2.0268238
• Log P: 2.026824
• Molar Refractivity: 66.3016 cm^3
• Polarizability: 23.513504 Å^3
• Polar Surface Area: 94.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false