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Molecule
1,1-Dimethylethyl N-(4-Formyl-3-Pyridinyl)Carbamate
CAS: 116026-95-0 · C11H14N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 116026-95-0
- Molecular Formula
- C11H14N2O3
- Molecular Mass
- 222.24 g/mol
Identifiers
CAS Registry Number
116026-95-0
SMILES
CC(C)(C)OC(O)=Nc1cnccc1C=O
InChI Key
YLKONQAWPOHLPX-UHFFFAOYSA-N
InChI
InChI=1S/C11H14N2O3/c1-11(2,3)16-10(15)13-9-6-12-5-4-8(9)7-14/h4-7H,1-3H3,(H,13,15)
Names and Synonyms
- 1,1-Dimethylethyl N-(4-Formyl-3-Pyridinyl)Carbamate Systematic Name
- Carbamic acid, N-(4-formyl-3-pyridinyl)-, 1,1-dimethylethyl ester Synonym
- Carbamic acid, (4-formyl-3-pyridinyl)-, 1,1-dimethylethyl ester Synonym
- 1,1-Dimethylethyl N-(4-formyl-3-pyridinyl)carbamate Synonym
- tert-Butyl (4-formylpyridin-3-yl)carbamate Synonym
- (4-Formyl-pyridin-3-yl)-carbamic acid tert-butyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.24 g/mol | CAS Common Chemistry |
| 222.244 g/mol | RDKit | |
| Canonical SMILES | O=CC=1C=CN=CC1NC(=O)OC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H14N2O3/c1-11(2,3)16-10(15)13-9-6-12-5-4-8(9)7-14/h4-7H,1-3H3,(H,13,15) | CAS Common Chemistry |
| InChI Key | InChIKey=YLKONQAWPOHLPX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 52-53 °C | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl N-(4-formyl-3-pyridinyl)carbamate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 71.78 Ų | RDKit |
| 71.25 Ų | chempirical lib | |
| LogP | 2.2547000000000006 | RDKit |
| 2.2547 | RDKit | |
| Molar Refractivity | 60.18630000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 222.100442308 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 222.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H14N2O3.
