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N-1,3-Benzodioxol-5-Ylacetamide
CAS: 13067-19-1 | C9H9NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13067-19-1
Molecular Formula:
C9H9NO3
Molecular Mass:
179.17 g/mol
Names and Synonyms:
N-1,3-Benzodioxol-5-Ylacetamide
Acetamide, N-1,3-benzodioxol-5-yl-
Acetanilide, 3′,4′-(methylenedioxy)-
N-1,3-Benzodioxol-5-ylacetamide
N-(1,3-Benzodioxol-5-yl)acetamide
1-Acetamido-3,4-(methylenedioxy)benzene
3′,4′-(Methylenedioxy)acetanilide
3,4-Methylenedioxyacetanilide
NSC 159113
N-(Benzo[d][1,3]dioxol-5-yl)acetamide
Identifiers:
SMILES:
CC(O)=Nc1ccc2c(c1)OCO2
InChI:
InChI=1S/C9H9NO3/c1-6(11)10-7-2-3-8-9(4-7)13-5-12-8/h2-4H,5H2,1H3,(H,10,11)
Key Properties
Melting Point
135-136 °C
CAS Common Chemistry
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 | 179.17 g/mol | CAS Common Chemistry |
| 179.17499999999995 g/mol | RDKit | |
| 179.058243148 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=CC=C2OCOC2=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO3/c1-6(11)10-7-2-3-8-9(4-7)13-5-12-8/h2-4H,5H2,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=CGLCDOZYDURWIG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 135-136 °C | CAS Common Chemistry |
| Name | N-1,3-Benzodioxol-5-ylacetamide | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 51.05000000000001 Ų | RDKit |
| LogP | 2.0232 | RDKit |
| Molar Refractivity | 47.96280000000003 | RDKit |
