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C6H12N2O4CAS 3964-18-9176.17 g/mol

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N+OO−N+OO−
Nitro

Properties

Molecular formula
C6H12N2O4
Molar mass
176.17 g/mol
Exact mass
176.0797 Da
Melting point
208.4–209 °C
logP
1.10Crippen estimate
Polar surface area
86.3 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
3

Identifiers

CAS number
3964-18-9
SMILES
CC(C)([N+](=O)[O-])C(C)(C)[N+](=O)[O-]
InChIKey
DWCLXOREGBLXTD-UHFFFAOYSA-N
InChI
InChI=1S/C6H12N2O4/c1-5(2,7(9)10)6(3,4)8(11)12/h1-4H3

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Names and synonyms

4 names
  • Butane, 2,3-dimethyl-2,3-dinitro-
  • 2,3-Dimethyl-2,3-dinitrobutane
  • 2,3-Dinitro-2,3-dimethylbutane
  • NSC 1156

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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

2-Methyl-2-nitropropane594-70-758 % similar 2-Bromo-2-nitropropane5447-97-250 % similar 2-Chloro-2-nitropropane594-71-850 % similar 1,1-Dichloro-1-nitroethane594-72-950 % similar 2-Methyl-2-nitro-1,3-propanediol77-49-644 % similar Chloropicrin76-06-243 % similar 2,2-Dibromo-2-nitroethanol69094-18-438 % similar Tris(hydroxymethyl)nitromethane126-11-438 % similar

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

Same formula

N,N'-Dimethoxy-N,N'-dimethyloxamide106675-70-1 N1,N2-Bis(2-hydroxyethyl)ethanediamide1871-89-2 Glycyl-dl-threonine27174-15-8 1,2-Diethyl 1,2-hydrazinedicarboxylate4114-28-7 Ethylenediaminediacetic acid5657-17-0 Gly-thr7093-70-1

Elsewhere

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