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2-(1-Methylethylidene)Hydrazinecarboxamide
CAS: 110-20-3 | C4H9N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
110-20-3
Molecular Formula:
C4H9N3O
Molecular Weight:
115.13599999999998 g/mol
Names and Synonyms:
2-(1-Methylethylidene)Hydrazinecarboxamide
Hydrazinecarboxamide, 2-(1-methylethylidene)-
Acetone, semicarbazone
2-(1-Methylethylidene)hydrazinecarboxamide
NSC 456
[(Propan-2-ylidene)amino]urea
(Propan-2-ylideneamino)urea
2-(Propan-2-ylidene)hydrazinecarboxamide
Identifiers:
SMILES:
CC(C)=NNC(=N)O
InChI:
InChI=1S/C4H9N3O/c1-3(2)6-7-4(5)8/h1-2H3,(H3,5,7,8)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 115.14 g/mol | Legacy Database |
| cas-canonical-smile | O=C(N)NN=C(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C4H9N3O/c1-3(2)6-7-4(5)8/h1-2H3,(H3,5,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=HQDAJGNZGNZGCO-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 187 °C None | Legacy Database |
| cas-name | 2-(1-Methylethylidene)hydrazinecarboxamide None | Legacy Database |
| LogP | 0.46457 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 115.13599999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 115.07456190799999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 68.47 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.27419999999999 | RDKit |
