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Molecule
4-Nitro-1,2-Benzenedicarboxamide
CAS: 13138-53-9 · C8H7N3O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13138-53-9
- Molecular Formula
- C8H7N3O4
- Molecular Mass
- 209.16 g/mol
Identifiers
CAS Registry Number
13138-53-9
SMILES
N=C(O)c1ccc([N+](=O)[O-])cc1C(=N)O
InChI Key
XWCDSCYRIROFIO-UHFFFAOYSA-N
InChI
InChI=1S/C8H7N3O4/c9-7(12)5-2-1-4(11(14)15)3-6(5)8(10)13/h1-3H,(H2,9,12)(H2,10,13)
Names and Synonyms
- 4-Nitro-1,2-Benzenedicarboxamide Systematic Name
- 1,2-Benzenedicarboxamide, 4-nitro- Synonym
- 4-Nitro-1,2-benzenedicarboxamide Synonym
- 4-Nitrophthalamide Synonym
- NSC 94821 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 209.16 g/mol | CAS Common Chemistry |
| 209.161 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C1=CC=C(C=C1C(=O)N)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H7N3O4/c9-7(12)5-2-1-4(11(14)15)3-6(5)8(10)13/h1-3H,(H2,9,12)(H2,10,13) | CAS Common Chemistry |
| InChI Key | InChIKey=XWCDSCYRIROFIO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 189-191 °C | CAS Common Chemistry |
| Name | 4-Nitro-1,2-benzenedicarboxamide | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 131.29999999999998 Ų | RDKit |
| 131.3 Ų | RDKit | |
| LogP | 1.36154 | RDKit |
| 1.3615 | RDKit | |
| Molar Refractivity | 52.0114 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 209.043655704 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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20
0 ppm
| 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 = 209.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7N3O4.
