1-isocyanopropane

• ChemBase ID: 3676
• Molecular Formular: C4H7N
• Molecular Mass: 69.10508
• Monoisotopic Mass: 69.05784923
• SMILES: CCC[N+]#[C-]
• Canonical SMILES: [C-]#[N+]CCC
• InChI: InChI=1S/C4H7N/c1-3-4-5-2/h3-4H2,1H3
• InChIKey: FFDKYFGBIQQMSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanopropane
• IUPAC Traditional name: N-propyl isocyanide
• Synonyms: N-Propyl Isocyanide

Database IDs

• PubChem SID: 160967114; 46505477
• PubChem CID: 79084

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.21645
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -1.0790787
• LogD (pH = 7.4): -1.0790787
• Log P: -1.0790787
• Molar Refractivity: 30.7842 cm^3
• Polarizability: 8.43335 Å^3
• Polar Surface Area: 4.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.62
• LOG S: -2.0
• Solubility (Water): 1.24e+00 g/l

DETAILS

DrugBank - DB04050

Drug information: experimental