2-amino-4-(4-nitrophenyl)furan-3-carbonitrile

• ChemBase ID: 44560
• Molecular Formular: C11H7N3O3
• Molecular Mass: 229.19158
• Monoisotopic Mass: 229.0487411
• SMILES: c1cc(ccc1[N+](=O)[O-])c1coc(c1C#N)N
• Canonical SMILES: N#Cc1c(N)occ1c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C11H7N3O3/c12-5-9-10(6-17-11(9)13)7-1-3-8(4-2-7)14(15)16/h1-4,6H,13H2
• InChIKey: FUWHWPUHFPTXSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(4-nitrophenyl)furan-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(4-nitrophenyl)furan-3-carbonitrile
• Synonyms: 2-Amino-4-(4-nitrophenyl)-3-furonitrile; 2-Amino-4-(4-nitrophenyl)furan-3-carbonitrile

Database IDs

• CAS Number: 606099-85-8
• MDL Number: MFCD09027186
• PubChem SID: 162049323
• PubChem CID: 24213889

CALCULATED PROPERTIES

• Acid pKa: 16.359058
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8171622
• LogD (pH = 7.4): 1.8171622
• Log P: 1.8171622
• Molar Refractivity: 60.7076 cm^3
• Polarizability: 22.99448 Å^3
• Polar Surface Area: 108.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212 °C; 210-212°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%