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1-Methyl-1H-Indazole-3-Carboxaldehyde
CAS: 4002-83-9 | C9H8N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4002-83-9
Molecular Formula:
C9H8N2O
Molecular Mass:
160.18 g/mol
Names and Synonyms:
1-Methyl-1H-Indazole-3-Carboxaldehyde
1H-Indazole-3-carboxaldehyde, 1-methyl-
1-Methyl-1H-indazole-3-carboxaldehyde
3-Formyl-1-methylindazole
1-Methyl-1H-indazole-3-carbaldehyde
Identifiers:
SMILES:
Cn1nc(C=O)c2ccccc21
InChI:
InChI=1S/C9H8N2O/c1-11-9-5-3-2-4-7(9)8(6-12)10-11/h2-6H,1H3
Key Properties
Melting Point
47-48 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.18 g/mol | CAS Common Chemistry |
| 160.176 g/mol | RDKit | |
| 160.063662876 g/mol | RDKit | |
| 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 |
| 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 | RDKit |
