Back to Search
Molecule
1(2H)-Phthalazinone
CAS: 119-39-1 · C8H6N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 119-39-1
- Molecular Formula
- C8H6N2O
- Molecular Mass
- 146.15 g/mol
Identifiers
CAS Registry Number
119-39-1
SMILES
Oc1nncc2ccccc12
InChI Key
IJAPPYDYQCXOEF-UHFFFAOYSA-N
InChI
InChI=1S/C8H6N2O/c11-8-7-4-2-1-3-6(7)5-9-10-8/h1-5H,(H,10,11)
Names and Synonyms
- 1(2H)-Phthalazinone Systematic Name
- 1(2H)-Phthalazinone Synonym
- 1-Phthalazinol Synonym
- Phthalazinone Synonym
- Phthalazin-1-one Synonym
- 1-Hydroxyphthalazine Synonym
- 1-Oxophthalazine Synonym
- ICX 56225770 Synonym
- NSC 10432 Synonym
- NSC 52567 Synonym
- 2H-Phthalaz-1-one Synonym
- 1-Hydroxy-2,3-benzodiazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.15 g/mol | CAS Common Chemistry |
| 146.14899999999997 g/mol | RDKit | |
| 146.149 g/mol | RDKit | |
| Canonical SMILES | O=C1NN=CC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6N2O/c11-8-7-4-2-1-3-6(7)5-9-10-8/h1-5H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=IJAPPYDYQCXOEF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 188 °C | CAS Common Chemistry |
| Name | 1(2H)-Phthalazinone | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 46.010000000000005 Ų | RDKit |
| 46.01 Ų | RDKit | |
| 44.95 Ų | chempirical lib | |
| LogP | 1.3354 | RDKit |
| Molar Refractivity | 41.20280000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 146.048012812 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 146.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6N2O.
