N,O-Dimethyl-N'-nitroisourea
Properties
- Molecular formula
- C3H7N3O3
- Molar mass
- 133.11 g/mol
- Exact mass
- 133.0487 Da
- logP
- -0.60Crippen estimate
- Polar surface area
- 76.8 Ų
- H-bond donors / acceptors
- 1 / 3
- Rotatable bonds
- 1
- Double bonds
- ZE/Z, in SMILES order
Hazards
No GHS classification is on file for this compound. That is not evidence that it is harmless.
Identifiers
CAS number
255708-80-6SMILES
CN/C(=N/[N+](=O)[O-])/OCInChIKey
ZWHCDLXHQMBZRD-UHFFFAOYSA-NInChI
InChI=1S/C3H7N3O3/c1-4-3(9-2)5-6(7)8/h1-2H3,(H,4,5)Characterization data
Calculated from the structure, in the form journals print them.
¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 3.30 (s, 3H), 2.88 (s, 3H), 1.20 (br s, 1H).¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 162.0, 46.7, 26.0.[M + H]+
[M + H]+ Calcd for C3H8N3O3 134.0560[M + Na]+
[M + Na]+ Calcd for C3H7N3NaO3 156.0380[M − H]−
[M − H]− Calcd for C3H6N3O3 132.0415Elemental analysis
Anal. Calcd for C3H7N3O3: C, 27.07; H, 5.30; N, 31.57.Weigh it out
Type any one amount. The others follow from the molar mass.
Work with N,O-Dimethyl-N'-nitroisourea
Similar compounds
Tanimoto similarity of circular fingerprints over the whole catalogue.