chempirical

Tris(hydroxymethyl)nitromethane

C4H9NO5CAS 126-11-4151.12 g/mol

Open in Covalent MOL file
ON+O−HOHOOH
AlcoholNitro

Properties

Molecular formula
C4H9NO5
Molar mass
151.12 g/mol
Exact mass
151.0481 Da
Density
1.46 g/mL
Melting point
165 °C
logP
-2.02Crippen estimate
Polar surface area
103.8 Ų
H-bond donors / acceptors
3 / 5
Rotatable bonds
4

Identifiers

CAS number
126-11-4
SMILES
O=[N+]([O-])C(CO)(CO)CO
InChIKey
OLQJQHSAWMFDJE-UHFFFAOYSA-N
InChI
InChI=1S/C4H9NO5/c6-1-4(2-7,3-8)5(9)10/h6-8H,1-3H2

Weigh it out

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

Names and synonyms

15 names · show all
  • 1,3-Propanediol, 2-(hydroxymethyl)-2-nitro-
  • 2-(Hydroxymethyl)-2-nitro-1,3-propanediol
  • Isobutylglycerol, nitro-
  • 2-Nitro-2-(hydroxymethyl)-1,3-propanediol
  • Trihydroxymethylnitromethane
  • Trimethylolnitromethane
  • Nitroisobutylglycerol
  • 2-(Hydroxymethyl)-2-nitropropanediol
  • Nitrotris(hydroxymethyl)methane
  • 1,3-Dihydroxy-2-(hydroxymethyl)-2-nitropropane
  • Tris nitro
  • Nitrotrimethylolmethane
  • NSC 17675
  • NSC 2344
  • 1-Nitro-1,1,1-tris(hydroxymethyl)methane

Work with Tris(hydroxymethyl)nitromethane

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

Bronopol52-51-756 % similar 2,2-Dibromo-2-nitroethanol69094-18-456 % similar 2-Methyl-2-nitro-1,3-propanediol77-49-656 % similar Dmdnb3964-18-938 % similar 2-Methyl-2-nitropropane594-70-738 % similar Chloropicrin76-06-238 % similar 2-Bromo-2-nitropropane5447-97-233 % similar 2-Chloro-2-nitropropane594-71-833 % similar

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

Elsewhere

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