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4-Hydroxy-7-Nitro-1(2H)-Phthalazinone
CAS: 3682-19-7 | C8H5N3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3682-19-7
Molecular Formula:
C8H5N3O4
Molecular Mass:
207.14 g/mol
Names and Synonyms:
4-Hydroxy-7-Nitro-1(2H)-Phthalazinone
1(2H)-Phthalazinone, 4-hydroxy-7-nitro-
1,4-Phthalazinedione, 2,3-dihydro-6-nitro-
4-Hydroxy-7-nitro-1(2H)-phthalazinone
6-Nitrophthalhydrazide
NSC 9339
7-Nitro-2,3-dihydrophthalazine-1,4-dione
Identifiers:
SMILES:
O=[N+]([O-])c1ccc2c(O)nnc(O)c2c1
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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 207.14 g/mol | CAS Common Chemistry |
| 207.14499999999998 g/mol | RDKit | |
| 207.02800564 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 |
| LogP | 0.9491999999999998 | RDKit |
| Molar Refractivity | 49.52200000000001 | RDKit |
