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(+)-2,2-Dimethylcyclopropanecarboxamide
CAS: 75885-58-4 | C6H11NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
75885-58-4
Molecular Formula:
C6H11NO
Molecular Mass:
113.16 g/mol
Names and Synonyms:
(+)-2,2-Dimethylcyclopropanecarboxamide
Cyclopropanecarboxamide, 2,2-dimethyl-, (1S)-
Cyclopropanecarboxamide, 2,2-dimethyl-, (S)-
(1S)-2,2-Dimethylcyclopropanecarboxamide
(+)-2,2-Dimethylcyclopropanecarboxamide
S-(+)-2,2-Dimethylcyclopropane-1-carboxamide
S-(+)-2,2-Dimethylcyclopropanecarboxamide
(S)-2,2-Dimethylcyclopropanecarboxamide
(1S)-2,2-Dimethylcyclopropane-1-carboxamide
Identifiers:
SMILES:
CC1(C)C[C@@H]1C(=N)O
InChI:
InChI=1S/C6H11NO/c1-6(2)3-4(6)5(7)8/h4H,3H2,1-2H3,(H2,7,8)/t4-/m1/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
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 | 113.16 g/mol | CAS Common Chemistry |
| 113.15999999999998 g/mol | RDKit | |
| 113.084063972 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C1CC1(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H11NO/c1-6(2)3-4(6)5(7)8/h4H,3H2,1-2H3,(H2,7,8)/t4-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YBZQRYWKYBZZNT-SCSAIBSYSA-N | CAS Common Chemistry |
| Name | (+)-2,2-Dimethylcyclopropanecarboxamide | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 44.08 Ų | RDKit |
| LogP | 1.5677699999999999 | RDKit |
| Molar Refractivity | 32.24349999999999 | RDKit |
