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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 Weight:
113.15999999999998 g/mol
Names and Synonyms:
(+)-2,2-Dimethylcyclopropanecarboxamide
(1S)-2,2-Dimethylcyclopropane-1-carboxamide
(S)-2,2-Dimethylcyclopropanecarboxamide
S-(+)-2,2-Dimethylcyclopropanecarboxamide
S-(+)-2,2-Dimethylcyclopropane-1-carboxamide
(+)-2,2-Dimethylcyclopropanecarboxamide
(1S)-2,2-Dimethylcyclopropanecarboxamide
Cyclopropanecarboxamide, 2,2-dimethyl-, (S)-
Cyclopropanecarboxamide, 2,2-dimethyl-, (1S)-
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
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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 |
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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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 113.15999999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 113.084063972 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 44.08 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.5677699999999999 | RDKit |
| molecular_mass | 113.16 g/mol | Legacy Database |
| cas-canonical-smile | O=C(N)C1CC1(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C6H11NO/c1-6(2)3-4(6)5(7)8/h4H,3H2,1-2H3,(H2,7,8)/t4-/m1/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=YBZQRYWKYBZZNT-SCSAIBSYSA-N None | Legacy Database |
| cas-name | (+)-2,2-Dimethylcyclopropanecarboxamide None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.24349999999999 | RDKit |
