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Molecule
4-Hydroxy-7-Nitro-1(2H)-Phthalazinone
CAS: 3682-19-7 · C8H5N3O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3682-19-7
- Molecular Formula
- C8H5N3O4
- Molecular Mass
- 207.14 g/mol
Identifiers
CAS Registry Number
3682-19-7
SMILES
O=[N+]([O-])c1ccc2c(O)nnc(O)c2c1
InChI Key
XQFIOLKLHNOFCA-UHFFFAOYSA-N
InChI
InChI=1S/C8H5N3O4/c12-7-5-2-1-4(11(14)15)3-6(5)8(13)10-9-7/h1-3H,(H,9,12)(H,10,13)
Names and Synonyms
- 4-Hydroxy-7-Nitro-1(2H)-Phthalazinone Systematic Name
- 1(2H)-Phthalazinone, 4-hydroxy-7-nitro- Synonym
- 1,4-Phthalazinedione, 2,3-dihydro-6-nitro- Synonym
- 4-Hydroxy-7-nitro-1(2H)-phthalazinone Synonym
- 6-Nitrophthalhydrazide Synonym
- NSC 9339 Synonym
- 7-Nitro-2,3-dihydrophthalazine-1,4-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 207.14 g/mol | CAS Common Chemistry |
| 207.14499999999998 g/mol | RDKit | |
| 207.145 g/mol | RDKit | |
| Canonical SMILES | O=C1NNC(=O)C2=CC(=CC=C12)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H5N3O4/c12-7-5-2-1-4(11(14)15)3-6(5)8(13)10-9-7/h1-3H,(H,9,12)(H,10,13) | CAS Common Chemistry |
| InChI Key | InChIKey=XQFIOLKLHNOFCA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Hydroxy-7-nitro-1(2H)-phthalazinone | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 109.38000000000001 Ų | RDKit |
| 109.38 Ų | RDKit | |
| 103.48 Ų | chempirical lib | |
| LogP | 0.9491999999999998 | RDKit |
| 0.9492 | RDKit | |
| Molar Refractivity | 49.52200000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 207.02800564 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 = 207.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H5N3O4.
