5-isocyano-1H-indazole

• ChemBase ID: 87342
• Molecular Formular: C8H5N3
• Molecular Mass: 143.1454
• Monoisotopic Mass: 143.04834718
• SMILES: [nH]1c2ccc(cc2cn1)[N+]#[C-]
• Canonical SMILES: [C-]#[N+]c1ccc2c(c1)cn[nH]2
• InChI: InChI=1S/C8H5N3/c1-9-7-2-3-8-6(4-7)5-10-11-8/h2-5H,(H,10,11)
• InChIKey: KCOKQUCMOXRYMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-isocyano-1H-indazole
• IUPAC Traditional name: 5-isocyano-1H-indazole
• Synonyms: 1H-Indazol-5-yl isocyanide; 5-Isocyano-1H-indazole

Database IDs

• MDL Number: MFCD09028137
• PubChem SID: 162074448
• PubChem CID: 20784893

CALCULATED PROPERTIES

• Acid pKa: 11.713112
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.97738796
• LogD (pH = 7.4): -0.97740924
• Log P: -0.9773887
• Molar Refractivity: 49.9545 cm^3
• Polarizability: 16.839058 Å^3
• Polar Surface Area: 33.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant