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Molecule
1,3-Benzodioxole-5-Carboxylic Acid, Hydrazide
CAS: 22026-39-7 · C8H8N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 22026-39-7
- Molecular Formula
- C8H8N2O3
- Molecular Mass
- 180.16 g/mol
Identifiers
CAS Registry Number
22026-39-7
SMILES
NN=C(O)c1ccc2c(c1)OCO2
InChI Key
RAXBGBHBUFGWPG-UHFFFAOYSA-N
InChI
InChI=1S/C8H8N2O3/c9-10-8(11)5-1-2-6-7(3-5)13-4-12-6/h1-3H,4,9H2,(H,10,11)
Names and Synonyms
- 1,3-Benzodioxole-5-Carboxylic Acid, Hydrazide Systematic Name
- 1,3-Benzodioxole-5-carboxylic acid, hydrazide Synonym
- Piperonylic acid, hydrazide Synonym
- 3,4-(Methylenedioxy)benzohydrazide Synonym
- 3,4-Methylenedioxybenzhydrazide Synonym
- 2H-Benzo[d]-1,3-dioxolane-5-carbohydrazide Synonym
- 1,3-Benzodioxole-5-carbohydrazide Synonym
- 5-(Hydrazinocarbonyl)benzo[d][1,3]dioxole Synonym
- Benzo[d][1,3]dioxole-5-carbohydrazide Synonym
- 1,3-Dioxaindane-5-carbohydrazide Synonym
- 2H-1,3-Benzodioxole-5-carbohydrazide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.16 g/mol | CAS Common Chemistry |
| 180.16299999999995 g/mol | RDKit | |
| 180.163 g/mol | RDKit | |
| Canonical SMILES | O=C(NN)C1=CC=C2OCOC2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8N2O3/c9-10-8(11)5-1-2-6-7(3-5)13-4-12-6/h1-3H,4,9H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=RAXBGBHBUFGWPG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 175-176 °C | CAS Common Chemistry |
| Name | 1,3-Benzodioxole-5-carboxylic acid, hydrazide | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 77.07000000000001 Ų | RDKit |
| 77.07 Ų | RDKit | |
| LogP | 0.5935999999999999 | RDKit |
| 0.5936 | RDKit | |
| Molar Refractivity | 45.91820000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 180.053492116 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 180.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8N2O3.
