isocyanoethane

• ChemBase ID: 3079
• Molecular Formular: C3H5N
• Molecular Mass: 55.0785
• Monoisotopic Mass: 55.04219917
• SMILES: CC[N+]#[C-]
• Canonical SMILES: [C-]#[N+]CC
• InChI: InChI=1S/C3H5N/c1-3-4-2/h3H2,1H3
• InChIKey: BPCWCZCOOFUXGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isocyanoethane
• IUPAC Traditional name: isocyanoethane
• Synonyms: Ethyl Isocyanide

Database IDs

• PubChem SID: 46504585; 160966523
• PubChem CID: 4474585; 12226

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.270004
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -1.601601
• LogD (pH = 7.4): -1.601601
• Log P: -1.601601
• Molar Refractivity: 26.2602 cm^3
• Polarizability: 6.587204 Å^3
• Polar Surface Area: 4.36 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.58
• LOG S: -1.93
• Solubility (Water): 1.08e+00 g/l

DETAILS

DrugBank - DB03399

Drug information: experimental