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Molecule
4-Hydroxy-3,5-Dimethoxybenzeneacetonitrile
CAS: 42973-55-7 · C10H11NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 42973-55-7
- Molecular Formula
- C10H11NO3
- Molecular Mass
- 193.20 g/mol
Identifiers
CAS Registry Number
42973-55-7
SMILES
COc1cc(CC#N)cc(OC)c1O
InChI Key
UUEJSSNOWXNKAP-UHFFFAOYSA-N
InChI
InChI=1S/C10H11NO3/c1-13-8-5-7(3-4-11)6-9(14-2)10(8)12/h5-6,12H,3H2,1-2H3
Names and Synonyms
- 4-Hydroxy-3,5-Dimethoxybenzeneacetonitrile Synonym
- Benzeneacetonitrile, 4-hydroxy-3,5-dimethoxy- Synonym
- 4-Hydroxy-3,5-dimethoxybenzeneacetonitrile Synonym
- (4-Hydroxy-3,5-dimethoxyphenyl)acetonitrile Synonym
- 3,5-Dimethoxy-4-hydroxyphenylacetonitrile Synonym
- 2-(4-Hydroxy-3,5-dimethoxyphenyl)acetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 193.20 g/mol | CAS Common Chemistry |
| 193.202 g/mol | RDKit | |
| Canonical SMILES | N#CCC1=CC(OC)=C(O)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H11NO3/c1-13-8-5-7(3-4-11)6-9(14-2)10(8)12/h5-6,12H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UUEJSSNOWXNKAP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Hydroxy-3,5-dimethoxybenzeneacetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 62.480000000000004 Ų | RDKit |
| 62.48 Ų | RDKit | |
| LogP | 1.4754799999999997 | RDKit |
| 1.4755 | RDKit | |
| Molar Refractivity | 50.527800000000035 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 193.073893212 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 193.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H11NO3.
