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Molecule
Benzoic Acid, 3,4-Diethoxy-, Hydrazide
CAS: 380482-31-5 · C11H16N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 380482-31-5
- Molecular Formula
- C11H16N2O3
- Molecular Mass
- 224.26 g/mol
Identifiers
CAS Registry Number
380482-31-5
SMILES
CCOc1ccc(C(O)=NN)cc1OCC
InChI Key
UXWHTJPMGMMDNV-UHFFFAOYSA-N
InChI
InChI=1S/C11H16N2O3/c1-3-15-9-6-5-8(11(14)13-12)7-10(9)16-4-2/h5-7H,3-4,12H2,1-2H3,(H,13,14)
Names and Synonyms
- Benzoic Acid, 3,4-Diethoxy-, Hydrazide Synonym
- Benzoic acid, 3,4-diethoxy-, hydrazide Synonym
- 3,4-Diethoxybenzohydrazide Synonym
- 3,4-Diethoxy-benzoic acid hydrazide Synonym
- 3,4-Diethoxybenzhydrazide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.26 g/mol | CAS Common Chemistry |
| 224.25999999999993 g/mol | RDKit | |
| Canonical SMILES | O=C(NN)C1=CC=C(OCC)C(OCC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H16N2O3/c1-3-15-9-6-5-8(11(14)13-12)7-10(9)16-4-2/h5-7H,3-4,12H2,1-2H3,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=UXWHTJPMGMMDNV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzoic acid, 3,4-diethoxy-, hydrazide | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 77.07000000000001 Ų | RDKit |
| 77.07 Ų | RDKit | |
| LogP | 1.6622999999999999 | RDKit |
| 1.6623 | RDKit | |
| Molar Refractivity | 62.13320000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 224.116092372 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
100
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40
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 = 224.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H16N2O3.
