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Molecule
1-(Hydroxymethyl)Cyclopropaneacetonitrile
CAS: 152922-71-9 · C6H9NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 152922-71-9
- Molecular Formula
- C6H9NO
- Molecular Mass
- 111.14 g/mol
Identifiers
CAS Registry Number
152922-71-9
SMILES
N#CCC1(CO)CC1
InChI Key
WYOMLUMUVAPMKE-UHFFFAOYSA-N
InChI
InChI=1S/C6H9NO/c7-4-3-6(5-8)1-2-6/h8H,1-3,5H2
Names and Synonyms
- 1-(Hydroxymethyl)Cyclopropaneacetonitrile Synonym
- Cyclopropaneacetonitrile, 1-(hydroxymethyl)- Synonym
- 1-(Hydroxymethyl)cyclopropaneacetonitrile Synonym
- [1-(Hydroxymethyl)cyclopropyl]acetonitrile Synonym
- 2-[1-(Hydroxymethyl)cyclopropyl]acetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 111.14 g/mol | CAS Common Chemistry |
| 111.14399999999999 g/mol | RDKit | |
| 111.144 g/mol | RDKit | |
| Canonical SMILES | N#CCC1(CO)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H9NO/c7-4-3-6(5-8)1-2-6/h8H,1-3,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WYOMLUMUVAPMKE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(Hydroxymethyl)cyclopropaneacetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 44.019999999999996 Ų | RDKit |
| 44.02 Ų | RDKit | |
| LogP | 0.67258 | RDKit |
| 0.6726 | RDKit | |
| Molar Refractivity | 28.982799999999987 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 111.068413908 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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.
External Resources
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MW = 111.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H9NO.
