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Molecule
6-Phenyl-3(2H)-Pyridazinone
CAS: 2166-31-6 · C10H8N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2166-31-6
- Molecular Formula
- C10H8N2O
- Molecular Mass
- 172.19 g/mol
Identifiers
CAS Registry Number
2166-31-6
SMILES
Oc1ccc(-c2ccccc2)nn1
InChI Key
IJUIPRDMWWBTTQ-UHFFFAOYSA-N
InChI
InChI=1S/C10H8N2O/c13-10-7-6-9(11-12-10)8-4-2-1-3-5-8/h1-7H,(H,12,13)
Names and Synonyms
- 6-Phenyl-3(2H)-Pyridazinone Synonym
- 3(2H)-Pyridazinone, 6-phenyl- Synonym
- 6-Phenyl-3(2H)-pyridazinone Synonym
- 3-Pyridazinol, 6-phenyl- Synonym
- 3-Phenyl-6-pyridazone Synonym
- 6-Phenyl-3-pyridazone Synonym
- 3-Phenyl-6-pyridazinone Synonym
- 6-Phenyl-3-pyridazinone Synonym
- 6-Phenylpyridazin-3-ol Synonym
- NSC 13399 Synonym
- 6-Phenyl-2H-pyridazin-3-one Synonym
- 3-Phenyl-1H-pyridazin-6-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.19 g/mol | CAS Common Chemistry |
| 172.187 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CC(=NN1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H8N2O/c13-10-7-6-9(11-12-10)8-4-2-1-3-5-8/h1-7H,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=IJUIPRDMWWBTTQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 151 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 6-Phenyl-3(2H)-pyridazinone | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 46.010000000000005 Ų | RDKit |
| 46.01 Ų | RDKit | |
| 44.95 Ų | chempirical lib | |
| LogP | 1.8491999999999993 | RDKit |
| 1.8492 | RDKit | |
| Molar Refractivity | 49.13280000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 172.063662876 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 = 172.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H8N2O.
