3-(furan-2-yl)prop-2-enoyl azide

• ChemBase ID: 81615
• Molecular Formular: C7H5N3O2
• Molecular Mass: 163.1335
• Monoisotopic Mass: 163.03817642
• SMILES: [N+](=NC(=O)/C=C/c1ccco1)=[N-]
• Canonical SMILES: [N-]=[N+]=NC(=O)/C=C/c1ccco1
• InChI: InChI=1S/C7H5N3O2/c8-10-9-7(11)4-3-6-2-1-5-12-6/h1-5H
• InChIKey: TYRPHHUJSDCXEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-yl)prop-2-enoyl azide
• IUPAC Traditional name: 3-(furan-2-yl)prop-2-enoyl azide
• Synonyms: 1-[3-(2-furyl)acryloyl]triaza-1,2-dien-2-ium

Database IDs

• MDL Number: MFCD00277572
• PubChem SID: 162068734
• PubChem CID: 6091949

CALCULATED PROPERTIES

• Acid pKa: 4.1437836
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9256954
• LogD (pH = 7.4): 0.9203015
• Log P: 1.0342749
• Molar Refractivity: 41.8301 cm^3
• Polarizability: 14.965298 Å^3
• Polar Surface Area: 59.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true