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Molecule
3-Nitrobenzohydrazide
CAS: 618-94-0 · C7H7N3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 618-94-0
- Molecular Formula
- C7H7N3O3
- Molecular Mass
- 181.15 g/mol
Identifiers
CAS Registry Number
618-94-0
SMILES
NN=C(O)c1cccc([N+](=O)[O-])c1
InChI Key
NQEWXLVDAVTOHM-UHFFFAOYSA-N
InChI
InChI=1S/C7H7N3O3/c8-9-7(11)5-2-1-3-6(4-5)10(12)13/h1-4H,8H2,(H,9,11)
Names and Synonyms
- 3-Nitrobenzohydrazide Synonym
- Benzoic acid, 3-nitro-, hydrazide Synonym
- Benzoic acid, m-nitro-, hydrazide Synonym
- m-Nitrobenzoylhydrazine Synonym
- m-Nitrobenzoic acid hydrazide Synonym
- 3-Nitrobenzhydrazide Synonym
- 3-Nitrobenzoic acid hydrazide Synonym
- m-Nitrobenzhydrazide Synonym
- 3-Nitrobenzoylhydrazine Synonym
- m-Nitrobenzoic hydrazide Synonym
- m-Nitrobenzoylhydrazide Synonym
- 3-Nitrobenzohydrazide Synonym
- m-Nitrobenzohydrazide Synonym
- 3-Nitrobenzoyl hydrazide Synonym
- NSC 123864 Synonym
- NSC 3558 Synonym
- INHd 20 Synonym
- Meta-nitrobenzoyl hydrazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 181.15 g/mol | CAS Common Chemistry |
| 181.15099999999995 g/mol | RDKit | |
| 181.151 g/mol | RDKit | |
| Canonical SMILES | O=C(NN)C1=CC=CC(=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H7N3O3/c8-9-7(11)5-2-1-3-6(4-5)10(12)13/h1-4H,8H2,(H,9,11) | CAS Common Chemistry |
| InChI Key | InChIKey=NQEWXLVDAVTOHM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 153-154 °C | CAS Common Chemistry |
| Name | 3-Nitrobenzohydrazide | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 101.75 Ų | RDKit |
| 96.91 Ų | chempirical lib | |
| LogP | 0.7730999999999999 | RDKit |
| 0.7731 | RDKit | |
| Molar Refractivity | 46.44960000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 181.048741084 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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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
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MW = 181.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7N3O3.
