chempirical

1,4-Dinitrobutane

C4H8N2O4CAS 4286-49-1148.12 g/mol

Open in Covalent MOL file
N+OO−N+OO−
Nitro

Properties

Molecular formula
C4H8N2O4
Molar mass
148.12 g/mol
Exact mass
148.0484 Da
logP
0.32Crippen estimate
Polar surface area
86.3 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
5

Identifiers

CAS number
4286-49-1
SMILES
C(CC[N+](=O)[O-])C[N+](=O)[O-]
InChIKey
KWFGJLCFMKVZLQ-UHFFFAOYSA-N
InChI
InChI=1S/C4H8N2O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2

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Names and synonyms

2 names
  • Butane, 1,4-dinitro-
  • 1,4-Dinitro-butane

Work with 1,4-Dinitrobutane

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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1-Nitrobutane627-05-465 % similar 1-Nitropropane108-03-255 % similar Bromonitromethane563-70-245 % similar Nitroethane79-24-345 % similar Beta-nitropropionic acid504-88-144 % similar Ethyl nitroacetate626-35-730 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook