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Molecule
1,2,3,4-Tetrahydro-3-Isoquinolinecarboxamide
CAS: 112794-29-3 · C10H12N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 112794-29-3
- Molecular Formula
- C10H12N2O
- Molecular Mass
- 176.22 g/mol
Identifiers
CAS Registry Number
112794-29-3
SMILES
N=C(O)C1Cc2ccccc2CN1
InChI Key
JFMNKDRNEZZRBW-UHFFFAOYSA-N
InChI
InChI=1S/C10H12N2O/c11-10(13)9-5-7-3-1-2-4-8(7)6-12-9/h1-4,9,12H,5-6H2,(H2,11,13)
Names and Synonyms
- 1,2,3,4-Tetrahydro-3-Isoquinolinecarboxamide Synonym
- 3-Isoquinolinecarboxamide, 1,2,3,4-tetrahydro- Synonym
- 1,2,3,4-Tetrahydro-3-isoquinolinecarboxamide Synonym
- 1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid amide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.22 g/mol | CAS Common Chemistry |
| 176.219 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C1NCC=2C=CC=CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H12N2O/c11-10(13)9-5-7-3-1-2-4-8(7)6-12-9/h1-4,9,12H,5-6H2,(H2,11,13) | CAS Common Chemistry |
| InChI Key | InChIKey=JFMNKDRNEZZRBW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 162-163 °C | CAS Common Chemistry |
| Name | 1,2,3,4-Tetrahydro-3-isoquinolinecarboxamide | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 56.11 Ų | RDKit |
| LogP | 1.23617 | RDKit |
| 1.2362 | RDKit | |
| 1.28 | chempirical lib | |
| Molar Refractivity | 51.12920000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 176.094963004 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
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MW = 176.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12N2O.
