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Molecule
2,3,3-Trimethylindolenine
CAS: 1640-39-7 · C11H13N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1640-39-7
- Molecular Formula
- C11H13N
- Molecular Mass
- 159.23 g/mol
Identifiers
CAS Registry Number
1640-39-7
SMILES
CC1=Nc2ccccc2C1(C)C
InChI Key
FLHJIAFUWHPJRT-UHFFFAOYSA-N
InChI
InChI=1S/C11H13N/c1-8-11(2,3)9-6-4-5-7-10(9)12-8/h4-7H,1-3H3
Names and Synonyms
- 2,3,3-Trimethylindolenine Systematic Name
- 3H-Indole, 2,3,3-trimethyl- Synonym
- 2,3,3-Trimethyl-3H-indole Synonym
- 2,3,3-Trimethylindolenine Synonym
- 2,3,3-Trimethylindole Synonym
- NSC 65633 Synonym
- 2,3,3-Trimethyl-3H-indolenine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 159.23 g/mol | CAS Common Chemistry |
| 159.23199999999994 g/mol | RDKit | |
| 159.232 g/mol | RDKit | |
| Canonical SMILES | N=1C=2C=CC=CC2C(C1C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H13N/c1-8-11(2,3)9-6-4-5-7-10(9)12-8/h4-7H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FLHJIAFUWHPJRT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 156 °C | CAS Common Chemistry |
| Name | 2,3,3-Trimethylindolenine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.36 Ų | RDKit |
| LogP | 3.0702000000000016 | RDKit |
| 3.0702 | RDKit | |
| Molar Refractivity | 52.23700000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 159.104799416 g/mol | RDKit |
| Boiling Point | 115 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 159.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H13N.
