3-(5-nitrofuran-2-yl)-N'-[(5-nitrofuran-2-yl)methylidene]prop-2-enehydrazide

• ChemBase ID: 136948
• Molecular Formular: C12H8N4O7
• Molecular Mass: 320.21452
• Monoisotopic Mass: 320.03929862
• SMILES: c1cc(oc1/C=C/C(=O)N/N=C/c1ccc(o1)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: O=C(/C=C/c1ccc(o1)[N+](=O)[O-])N/N=C/c1ccc(o1)[N+](=O)[O-]
• InChI: InChI=1S/C12H8N4O7/c17-10(4-1-8-2-5-11(22-8)15(18)19)14-13-7-9-3-6-12(23-9)16(20)21/h1-7H,(H,14,17)
• InChIKey: IUTJYHSRMXYBAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-nitrofuran-2-yl)-N'-[(5-nitrofuran-2-yl)methylidene]prop-2-enehydrazide
• IUPAC Traditional name: 3-(5-nitrofuran-2-yl)-N'-[(5-nitrofuran-2-yl)methylidene]prop-2-enehydrazide
• Synonyms: 5-Nitro-2-furanacrylic N-(5-nitro-2-furfurylidene)hydrazide; 5-硝基-2-呋喃丙烯酸N-(5-硝基-2-呋喃亚甲基)酰肼

Database IDs

• CAS Number: 37962-27-9
• MDL Number: MFCD00010084
• PubChem SID: 162231215
• PubChem CID: 9577606

CALCULATED PROPERTIES

• Acid pKa: 11.890789
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6474358
• LogD (pH = 7.4): 1.6474235
• Log P: 1.647436
• Molar Refractivity: 75.919 cm^3
• Polarizability: 26.919044 Å^3
• Polar Surface Area: 159.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: LT8568500
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 85%
• Grade: technical grade
• Empirical Formula (Hill Notation): C12H8N4O7