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Molecule
2-(1-Methylethylidene)Hydrazinecarboxamide
CAS: 110-20-3 · C4H9N3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 110-20-3
- Molecular Formula
- C4H9N3O
- Molecular Mass
- 115.14 g/mol
Identifiers
CAS Registry Number
110-20-3
SMILES
CC(C)=NNC(=N)O
InChI Key
HQDAJGNZGNZGCO-UHFFFAOYSA-N
InChI
InChI=1S/C4H9N3O/c1-3(2)6-7-4(5)8/h1-2H3,(H3,5,7,8)
Names and Synonyms
- 2-(1-Methylethylidene)Hydrazinecarboxamide Synonym
- Hydrazinecarboxamide, 2-(1-methylethylidene)- Synonym
- Acetone, semicarbazone Synonym
- 2-(1-Methylethylidene)hydrazinecarboxamide Synonym
- NSC 456 Synonym
- [(Propan-2-ylidene)amino]urea Synonym
- (Propan-2-ylideneamino)urea Synonym
- 2-(Propan-2-ylidene)hydrazinecarboxamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 115.14 g/mol | CAS Common Chemistry |
| 115.13599999999998 g/mol | RDKit | |
| 115.136 g/mol | RDKit | |
| Canonical SMILES | O=C(N)NN=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H9N3O/c1-3(2)6-7-4(5)8/h1-2H3,(H3,5,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=HQDAJGNZGNZGCO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 187 °C | CAS Common Chemistry |
| Name | 2-(1-Methylethylidene)hydrazinecarboxamide | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 68.47 Ų | RDKit |
| LogP | 0.46457 | RDKit |
| 0.4646 | RDKit | |
| Molar Refractivity | 32.27419999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 115.07456190799999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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.
External Resources
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MW = 115.14 g/mol. Edit any field — others recompute live.
