chempirical

Butyl isocyanide

C5H9NCAS 2769-64-483.13 g/mol

Open in Covalent MOL file
C−N+

Properties

Molecular formula
C5H9N
Molar mass
83.13 g/mol
Exact mass
83.0735 Da
Boiling point
120 °C
logP
1.71Crippen estimate
Polar surface area
4.4 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
2

Identifiers

CAS number
2769-64-4
SMILES
[C-]#[N+]CCCC
InChIKey
FSBLVBBRXSCOKU-UHFFFAOYSA-N
InChI
InChI=1S/C5H9N/c1-3-4-5-6-2/h3-5H2,1H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names
  • Butane, 1-isocyano-
  • 1-Isocyanobutane
  • n-Butyl isocyanide
  • Butyl isonitrile
  • n-Butyl isonitrile
  • 1-Butylisonitrile

Work with Butyl isocyanide

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Pentane109-66-041 % similar Hexane110-54-341 % similar Octane111-65-939 % similar Nonane111-84-239 % similar Dodecane112-40-339 % similar Icosane112-95-839 % similar Undecane1120-21-439 % similar Decane124-18-539 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Pentanenitrile110-59-8 1,1-Dimethylpropargylamine2978-58-7 Isovaleronitrile625-28-5 Pivalonitrile630-18-2 1,2,3,6-Tetrahydropyridine694-05-3 tert-Butyl isocyanide7188-38-7 N,N-Dimethylpropargylamine7223-38-3 2-Methyl-1-pyrroline872-32-2

Elsewhere

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