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Molecule
4,5-Dihydro-6-Methyl-3(2H)-Pyridazinone
CAS: 5157-08-4 · C5H8N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5157-08-4
- Molecular Formula
- C5H8N2O
- Molecular Mass
- 112.13 g/mol
Identifiers
CAS Registry Number
5157-08-4
SMILES
CC1=NN=C(O)CC1
InChI Key
VOTFXESXPPEARL-UHFFFAOYSA-N
InChI
InChI=1S/C5H8N2O/c1-4-2-3-5(8)7-6-4/h2-3H2,1H3,(H,7,8)
Names and Synonyms
- 4,5-Dihydro-6-Methyl-3(2H)-Pyridazinone Systematic Name
- 3(2H)-Pyridazinone, 4,5-dihydro-6-methyl- Synonym
- 4,5-Dihydro-6-methyl-3(2H)-pyridazinone Synonym
- 6-Methyl-4,5-dihydro-3(2H)-pyridazinone Synonym
- NSC 14585 Synonym
- NSC 48103 Synonym
- 3-Methyl-4,5-dihydro-1H-pyridazin-6-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 112.13 g/mol | CAS Common Chemistry |
| 112.13199999999999 g/mol | RDKit | |
| 112.132 g/mol | RDKit | |
| Boiling Point | 265-270 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1NN=C(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H8N2O/c1-4-2-3-5(8)7-6-4/h2-3H2,1H3,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=VOTFXESXPPEARL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 105 °C | CAS Common Chemistry |
| Name | 4,5-Dihydro-6-methyl-3(2H)-pyridazinone | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 44.95 Ų | RDKit |
| LogP | 1.1126 | RDKit |
| Molar Refractivity | 32.40679999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 112.063662876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 112.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H8N2O.
