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2,3,4,5-Tetrahydro-5-Methyl-1H-Pyrido[4,3-B]Indol-1-One
CAS: 122852-75-9 | C12H12N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
122852-75-9
Molecular Formula:
C12H12N2O
Molecular Mass:
200.24 g/mol
Names and Synonyms:
2,3,4,5-Tetrahydro-5-Methyl-1H-Pyrido[4,3-B]Indol-1-One
1H-Pyrido[4,3-b]indol-1-one, 2,3,4,5-tetrahydro-5-methyl-
2,3,4,5-Tetrahydro-5-methyl-1H-pyrido[4,3-b]indol-1-one
Identifiers:
SMILES:
Cn1c2c(c3ccccc31)C(O)=NCC2
InChI:
InChI=1S/C12H12N2O/c1-14-9-5-3-2-4-8(9)11-10(14)6-7-13-12(11)15/h2-5H,6-7H2,1H3,(H,13,15)
Key Properties
Melting Point
234-238 °C @ Solvent: Ethanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
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3
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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 | 200.24 g/mol | CAS Common Chemistry |
| 200.24099999999993 g/mol | RDKit | |
| 200.094963004 g/mol | RDKit | |
| Canonical SMILES | O=C1NCCC2=C1C=3C=CC=CC3N2C | CAS Common Chemistry |
| InChI | InChI=1S/C12H12N2O/c1-14-9-5-3-2-4-8(9)11-10(14)6-7-13-12(11)15/h2-5H,6-7H2,1H3,(H,13,15) | CAS Common Chemistry |
| InChI Key | InChIKey=GLHMAFAXJJECMG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 234-238 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 2,3,4,5-Tetrahydro-5-methyl-1H-pyrido[4,3-b]indol-1-one | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 37.519999999999996 Ų | RDKit |
| LogP | 2.0389999999999997 | RDKit |
| Molar Refractivity | 60.65580000000002 | RDKit |
