Back to Search
Molecule
4,5,6,7-Tetrahydro-1H-Indazole-3-Carboxylic Acid
CAS: 6076-13-7 · C8H10N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6076-13-7
- Molecular Formula
- C8H10N2O2
- Molecular Mass
- 166.18 g/mol
Identifiers
CAS Registry Number
6076-13-7
SMILES
O=C(O)c1n[nH]c2c1CCCC2
InChI Key
LWXNHFZBFJMHGU-UHFFFAOYSA-N
InChI
InChI=1S/C8H10N2O2/c11-8(12)7-5-3-1-2-4-6(5)9-10-7/h1-4H2,(H,9,10)(H,11,12)
Names and Synonyms
- 4,5,6,7-Tetrahydro-1H-Indazole-3-Carboxylic Acid Systematic Name
- 1H-Indazole-3-carboxylic acid, 4,5,6,7-tetrahydro- Synonym
- 4,5,6,7-Tetrahydro-1H-indazole-3-carboxylic acid Synonym
- 3-Carboxy-4,5,6,7-tetrahydroindazole Synonym
- 4,5,6,7-Tetrahydroindazole-3-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.18 g/mol | CAS Common Chemistry |
| 166.17999999999998 g/mol | RDKit | |
| 167.188 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=NNC2=C1CCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C8H10N2O2/c11-8(12)7-5-3-1-2-4-6(5)9-10-7/h1-4H2,(H,9,10)(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=LWXNHFZBFJMHGU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 254 °C | CAS Common Chemistry |
| Name | 4,5,6,7-Tetrahydro-1H-indazole-3-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 65.97999999999999 Ų | RDKit |
| 65.98 Ų | RDKit | |
| 61.66 Ų | chempirical lib | |
| LogP | 0.9866999999999999 | RDKit |
| 0.9867 | RDKit | |
| Molar Refractivity | 42.189000000000014 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 166.07422756 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 166.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10N2O2.
