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Molecule
Benzoic Acid (2Z)-2-(1-Hexyl-1,2-Dihydro-2-Oxo-3H-Indol-3-Ylidene)Hydrazide
CAS: 1048973-47-2 · C21H23N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1048973-47-2
- Molecular Formula
- C21H23N3O2
- Molecular Mass
- 349.43 g/mol
Identifiers
CAS Registry Number
1048973-47-2
SMILES
CCCCCCN1C(=O)/C(=NN=C(O)c2ccccc2)c2ccccc21
InChI Key
ZGQHMZCITJHYOW-QOCHGBHMSA-N
InChI
InChI=1S/C21H23N3O2/c1-2-3-4-10-15-24-18-14-9-8-13-17(18)19(21(24)26)22-23-20(25)16-11-6-5-7-12-16/h5-9,11-14H,2-4,10,15H2,1H3,(H,23,25)/b22-19-
Names and Synonyms
- Benzoic Acid (2Z)-2-(1-Hexyl-1,2-Dihydro-2-Oxo-3H-Indol-3-Ylidene)Hydrazide Systematic Name
- Benzoic acid, (2Z)-2-(1-hexyl-1,2-dihydro-2-oxo-3H-indol-3-ylidene)hydrazide Synonym
- Benzoic acid (2Z)-2-(1-hexyl-1,2-dihydro-2-oxo-3H-indol-3-ylidene)hydrazide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 349.43 g/mol | CAS Common Chemistry |
| 349.4340000000001 g/mol | RDKit | |
| 349.434 g/mol | RDKit | |
| Canonical SMILES | O=C(NN=C1C(=O)N(C=2C=CC=CC12)CCCCCC)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C21H23N3O2/c1-2-3-4-10-15-24-18-14-9-8-13-17(18)19(21(24)26)22-23-20(25)16-11-6-5-7-12-16/h5-9,11-14H,2-4,10,15H2,1H3,(H,23,25)/b22-19- | CAS Common Chemistry |
| InChI Key | InChIKey=ZGQHMZCITJHYOW-QOCHGBHMSA-N | CAS Common Chemistry |
| Name | Benzoic acid (2Z)-2-(1-hexyl-1,2-dihydro-2-oxo-3H-indol-3-ylidene)hydrazide | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 65.26 Ų | RDKit |
| 65.03 Ų | chempirical lib | |
| LogP | 4.322400000000004 | RDKit |
| 4.3224 | RDKit | |
| Molar Refractivity | 105.08180000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 349.179026976 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
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MW = 349.43 g/mol. Edit any field — others recompute live.
