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Molecule
2,3-Dihydro-1,4-Phthalazinedione
CAS: 1445-69-8 · C8H6N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1445-69-8
- Molecular Formula
- C8H6N2O2
- Molecular Mass
- 162.15 g/mol
Identifiers
CAS Registry Number
1445-69-8
SMILES
Oc1nnc(O)c2ccccc12
InChI Key
KGLPWQKSKUVKMJ-UHFFFAOYSA-N
InChI
InChI=1S/C8H6N2O2/c11-7-5-3-1-2-4-6(5)8(12)10-9-7/h1-4H,(H,9,11)(H,10,12)
Names and Synonyms
- 2,3-Dihydro-1,4-Phthalazinedione Systematic Name
- 1,4-Phthalazinedione, 2,3-dihydro- Synonym
- 2,3-Dihydro-1,4-phthalazinedione Synonym
- Phthalhydrazide Synonym
- Phthalocyclohydrazide Synonym
- Hydrazine, 1,2-(1,2-phenylenedicarbonyl)- Synonym
- Phthalic acid cyclic hydrazide Synonym
- N,N′-Phthaloylhydrazine Synonym
- 4-Hydroxyphthalazin-1(2H)-one Synonym
- 1,4-Phthalazinediol Synonym
- 1,2-Benzenedicarboxylic acid, cyclic hydrazide Synonym
- 1,4-Dihydroxyphthalazine Synonym
- NSC 201511 Synonym
- NSC 651 Synonym
- Phthalazine-1,4(2H,3H)-dione Synonym
- 1,2,3,4-Tetrahydrophthalazine-1,4-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.15 g/mol | CAS Common Chemistry |
| 162.14799999999997 g/mol | RDKit | |
| 162.148 g/mol | RDKit | |
| Canonical SMILES | O=C1NNC(=O)C=2C=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6N2O2/c11-7-5-3-1-2-4-6(5)8(12)10-9-7/h1-4H,(H,9,11)(H,10,12) | CAS Common Chemistry |
| InChI Key | InChIKey=KGLPWQKSKUVKMJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >300 °C | CAS Common Chemistry |
| Name | 2,3-Dihydro-1,4-phthalazinedione | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 66.24000000000001 Ų | RDKit |
| 66.24 Ų | RDKit | |
| 65.18 Ų | chempirical lib | |
| LogP | 1.041 | RDKit |
| Molar Refractivity | 42.867600000000024 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 162.042927432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 162.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6N2O2.
