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Molecule
Indole-3-Acetic Acid, Hydrazide
CAS: 5448-47-5 · C10H11N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5448-47-5
- Molecular Formula
- C10H11N3O
- Molecular Mass
- 189.22 g/mol
Identifiers
CAS Registry Number
5448-47-5
SMILES
NN=C(O)Cc1c[nH]c2ccccc12
InChI Key
GYHLCXMCGCVVCG-UHFFFAOYSA-N
InChI
InChI=1S/C10H11N3O/c11-13-10(14)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5,11H2,(H,13,14)
Names and Synonyms
- Indole-3-Acetic Acid, Hydrazide Systematic Name
- 1H-Indole-3-acetic acid, hydrazide Synonym
- Indole-3-acetic acid, hydrazide Synonym
- 3-Indolylacetic acid hydrazide Synonym
- NSC 17812 Synonym
- NSC 63799 Synonym
- Indole-3-acetylhydrazine Synonym
- Indole-3-acetic hydrazide Synonym
- (1H-Indol-3-yl)acetic acid hydrazide Synonym
- Indole-3-acetohydrazide Synonym
- 2-(1H-Indol-3-yl)acetohydrazide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.22 g/mol | CAS Common Chemistry |
| 189.21800000000002 g/mol | RDKit | |
| 189.218 g/mol | RDKit | |
| 190.226 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NN)CC1=CNC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C10H11N3O/c11-13-10(14)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5,11H2,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=GYHLCXMCGCVVCG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 143-144 °C | CAS Common Chemistry |
| Name | Indole-3-acetic acid, hydrazide | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 74.4 Ų | RDKit |
| 70.61 Ų | chempirical lib | |
| LogP | 1.5405999999999995 | RDKit |
| 1.5406 | RDKit | |
| Molar Refractivity | 56.25390000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 189.090211972 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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.
External Resources
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MW = 189.22 g/mol. Edit any field — others recompute live.
