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Molecule
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
Identifiers
CAS Registry Number
122852-75-9
SMILES
Cn1c2c(c3ccccc31)C(O)=NCC2
InChI Key
GLHMAFAXJJECMG-UHFFFAOYSA-N
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)
Names and Synonyms
- 2,3,4,5-Tetrahydro-5-Methyl-1H-Pyrido[4,3-B]Indol-1-One Synonym
- 1H-Pyrido[4,3-b]indol-1-one, 2,3,4,5-tetrahydro-5-methyl- Synonym
- 2,3,4,5-Tetrahydro-5-methyl-1H-pyrido[4,3-b]indol-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.24 g/mol | CAS Common Chemistry |
| 200.24099999999993 g/mol | RDKit | |
| 200.241 g/mol | RDKit | |
| 201.249 g/mol | chempirical lib | |
| 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 |
| 1 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 37.519999999999996 Ų | RDKit |
| 37.52 Ų | RDKit | |
| LogP | 2.0389999999999997 | RDKit |
| 2.039 | RDKit | |
| Molar Refractivity | 60.65580000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 200.094963004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| 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 = 200.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H12N2O.
