chempirical

2-Methyl-2-nitro-1,3-propanediol

C4H9NO4CAS 77-49-6135.12 g/mol

Open in Covalent MOL file
HOHON+OO−
AlcoholNitro

Properties

Molecular formula
C4H9NO4
Molar mass
135.12 g/mol
Exact mass
135.0532 Da
Melting point
150.1 °C
logP
-0.99Crippen estimate
Polar surface area
83.6 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
3

Identifiers

CAS number
77-49-6
SMILES
CC(CO)(CO)[N+](=O)[O-]
InChIKey
LOTYADDQWWVBDJ-UHFFFAOYSA-N
InChI
InChI=1S/C4H9NO4/c1-4(2-6,3-7)5(8)9/h6-7H,2-3H2,1H3

Weigh it out

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

Names and synonyms

6 names
  • 1,3-Propanediol, 2-methyl-2-nitro-
  • 1,1-Dimethylol-1-nitroethane
  • 2-Nitro-2-methyl-1,3-propanediol
  • NMPD
  • Nitroisobutylglycol
  • NSC 5372

Work with 2-Methyl-2-nitro-1,3-propanediol

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

Tris(hydroxymethyl)nitromethane126-11-456 % similar Bronopol52-51-756 % similar 2,2-Dibromo-2-nitroethanol69094-18-450 % similar Dmdnb3964-18-944 % similar 2-Methyl-2-nitropropane594-70-744 % similar 2-Bromo-2-nitropropane5447-97-239 % similar 2-Chloro-2-nitropropane594-71-839 % similar 1,1-Dichloro-1-nitroethane594-72-939 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook