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Molecule
1,1-Dimethylethyl N-(2-Cyano-1H-Pyrrol-1-Yl)Carbamate
CAS: 937046-96-3 · C10H13N3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 937046-96-3
- Molecular Formula
- C10H13N3O2
- Molecular Mass
- 207.23 g/mol
Identifiers
CAS Registry Number
937046-96-3
SMILES
CC(C)(C)OC(O)=Nn1cccc1C#N
InChI Key
SXUSNFHKHIJDRN-UHFFFAOYSA-N
InChI
InChI=1S/C10H13N3O2/c1-10(2,3)15-9(14)12-13-6-4-5-8(13)7-11/h4-6H,1-3H3,(H,12,14)
Names and Synonyms
- 1,1-Dimethylethyl N-(2-Cyano-1H-Pyrrol-1-Yl)Carbamate Synonym
- Carbamic acid, N-(2-cyano-1H-pyrrol-1-yl)-, 1,1-dimethylethyl ester Synonym
- 1,1-Dimethylethyl N-(2-cyano-1H-pyrrol-1-yl)carbamate Synonym
- tert-Butyl (2-cyano-1H-pyrrol-1-yl)carbamate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 207.23 g/mol | CAS Common Chemistry |
| 207.233 g/mol | RDKit | |
| 208.241 g/mol | chempirical lib | |
| Canonical SMILES | N#CC1=CC=CN1NC(=O)OC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H13N3O2/c1-10(2,3)15-9(14)12-13-6-4-5-8(13)7-11/h4-6H,1-3H3,(H,12,14) | CAS Common Chemistry |
| InChI Key | InChIKey=SXUSNFHKHIJDRN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl N-(2-cyano-1H-pyrrol-1-yl)carbamate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 70.53999999999999 Ų | RDKit |
| 70.54 Ų | RDKit | |
| 65.82 Ų | chempirical lib | |
| LogP | 1.85198 | RDKit |
| 1.852 | RDKit | |
| Molar Refractivity | 55.44680000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 207.100776656 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 |
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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 = 207.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H13N3O2.
