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Molecule
1H-Indazole-4-Carboxaldehyde
CAS: 669050-70-8 · C8H6N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 669050-70-8
- Molecular Formula
- C8H6N2O
- Molecular Mass
- 146.15 g/mol
Identifiers
CAS Registry Number
669050-70-8
SMILES
O=Cc1cccc2[nH]ncc12
InChI Key
FPJXNCKSPFGQGC-UHFFFAOYSA-N
InChI
InChI=1S/C8H6N2O/c11-5-6-2-1-3-8-7(6)4-9-10-8/h1-5H,(H,9,10)
Names and Synonyms
- 1H-Indazole-4-Carboxaldehyde Synonym
- 1H-Indazole-4-carboxaldehyde Synonym
- 1H-Indazole-4-carbaldehyde Synonym
- 2H-Indazole-4-carbaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.15 g/mol | CAS Common Chemistry |
| 146.149 g/mol | RDKit | |
| 147.157 g/mol | chempirical lib | |
| Canonical SMILES | O=CC1=CC=CC=2NN=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6N2O/c11-5-6-2-1-3-8-7(6)4-9-10-8/h1-5H,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=FPJXNCKSPFGQGC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1H-Indazole-4-carboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 45.75 Ų | RDKit |
| 41.43 Ų | chempirical lib | |
| LogP | 1.3753999999999997 | RDKit |
| 1.3754 | RDKit | |
| Molar Refractivity | 41.4812 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 146.048012812 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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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 146.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6N2O.
