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Molecule
1-Methyl-1H-Indazole-3-Carboxaldehyde
CAS: 4002-83-9 · C9H8N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4002-83-9
- Molecular Formula
- C9H8N2O
- Molecular Mass
- 160.18 g/mol
Identifiers
CAS Registry Number
4002-83-9
SMILES
Cn1nc(C=O)c2ccccc21
InChI Key
KYDLGYCLCFKUHY-UHFFFAOYSA-N
InChI
InChI=1S/C9H8N2O/c1-11-9-5-3-2-4-7(9)8(6-12)10-11/h2-6H,1H3
Names and Synonyms
- 1-Methyl-1H-Indazole-3-Carboxaldehyde Synonym
- 1H-Indazole-3-carboxaldehyde, 1-methyl- Synonym
- 1-Methyl-1H-indazole-3-carboxaldehyde Synonym
- 3-Formyl-1-methylindazole Synonym
- 1-Methyl-1H-indazole-3-carbaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.18 g/mol | CAS Common Chemistry |
| 160.176 g/mol | RDKit | |
| 161.184 g/mol | chempirical lib | |
| Canonical SMILES | O=CC1=NN(C=2C=CC=CC12)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H8N2O/c1-11-9-5-3-2-4-7(9)8(6-12)10-11/h2-6H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KYDLGYCLCFKUHY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 47-48 °C | CAS Common Chemistry |
| Name | 1-Methyl-1H-indazole-3-carboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 34.89 Ų | RDKit |
| LogP | 1.3858 | RDKit |
| Molar Refractivity | 46.101500000000016 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| Exact Mass | 160.063662876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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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 = 160.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8N2O.
