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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
Names and Synonyms:
3-Nitrobenzohydrazide
Benzoic acid, 3-nitro-, hydrazide
Benzoic acid, m-nitro-, hydrazide
m-Nitrobenzoylhydrazine
m-Nitrobenzoic acid hydrazide
3-Nitrobenzhydrazide
3-Nitrobenzoic acid hydrazide
m-Nitrobenzhydrazide
3-Nitrobenzoylhydrazine
m-Nitrobenzoic hydrazide
m-Nitrobenzoylhydrazide
3-Nitrobenzohydrazide
m-Nitrobenzohydrazide
3-Nitrobenzoyl hydrazide
NSC 123864
NSC 3558
INHd 20
Meta-nitrobenzoyl hydrazine
Identifiers:
SMILES:
NN=C(O)c1cccc([N+](=O)[O-])c1
InChI:
InChI=1S/C7H7N3O3/c8-9-7(11)5-2-1-3-6(4-5)10(12)13/h1-4H,8H2,(H,9,11)
Key Properties
Melting Point
153-154 °C
CAS Common Chemistry
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 | 181.15 g/mol | CAS Common Chemistry |
| 181.15099999999995 g/mol | RDKit | |
| 181.048741084 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 |
| LogP | 0.7730999999999999 | RDKit |
| Molar Refractivity | 46.44960000000001 | RDKit |
