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Molecule
2-Nitrobenzohydrazide
CAS: 606-26-8 · C7H7N3O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 606-26-8
- Molecular Formula
- C7H7N3O3
- Molecular Mass
- 181.15 g/mol
Identifiers
CAS Registry Number
606-26-8
SMILES
NN=C(O)c1ccccc1[N+](=O)[O-]
InChI Key
LYGGDXLOJMNFBV-UHFFFAOYSA-N
InChI
InChI=1S/C7H7N3O3/c8-9-7(11)5-3-1-2-4-6(5)10(12)13/h1-4H,8H2,(H,9,11)
Names and Synonyms
- 2-Nitrobenzohydrazide Synonym
- Benzoic acid, 2-nitro-, hydrazide Synonym
- Benzoic acid, o-nitro-, hydrazide Synonym
- o-Nitrobenzoylhydrazine Synonym
- o-Nitrobenzoic acid hydrazide Synonym
- o-Nitrobenzhydrazide Synonym
- 2-Nitrobenzohydrazide Synonym
- o-Nitrobenzoylhydrazide Synonym
- 2-Nitrobenzoic acid hydrazide Synonym
- o-Nitrobenzoic hydrazide Synonym
- 2-Nitrobenzoylhydrazine Synonym
- 2-Nitrobenzenecarboxylic acid hydrazide Synonym
- 2-Nitrobenzoyl acid hydrazide Synonym
- NSC 61870 Synonym
- 2-Nitrobenzoic hydrazide Synonym
- INHd 19 Synonym
- 2-Nitrobenzoylhydrazide Synonym
- 2-Nitrobenzhydrazide 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)C=1C=CC=CC1N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H7N3O3/c8-9-7(11)5-3-1-2-4-6(5)10(12)13/h1-4H,8H2,(H,9,11) | CAS Common Chemistry |
| InChI Key | InChIKey=LYGGDXLOJMNFBV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 124 °C | CAS Common Chemistry |
| Name | 2-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 | 46.449600000000004 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
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 181.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7N3O3.
