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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
Names and Synonyms:
4,5,6,7-Tetrahydro-1H-Indazole-3-Carboxylic Acid
1H-Indazole-3-carboxylic acid, 4,5,6,7-tetrahydro-
4,5,6,7-Tetrahydro-1H-indazole-3-carboxylic acid
3-Carboxy-4,5,6,7-tetrahydroindazole
4,5,6,7-Tetrahydroindazole-3-carboxylic acid
Identifiers:
SMILES:
O=C(O)c1n[nH]c2c1CCCC2
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)
Key Properties
Melting Point
254 °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 | 166.18 g/mol | CAS Common Chemistry |
| 166.17999999999998 g/mol | RDKit | |
| 166.07422756 g/mol | RDKit | |
| 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 |
| LogP | 0.9866999999999999 | RDKit |
| Molar Refractivity | 42.189000000000014 | RDKit |
