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Molecule
N-1,3-Benzodioxol-5-Ylacetamide
CAS: 13067-19-1 · C9H9NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13067-19-1
- Molecular Formula
- C9H9NO3
- Molecular Mass
- 179.17 g/mol
Identifiers
CAS Registry Number
13067-19-1
SMILES
CC(O)=Nc1ccc2c(c1)OCO2
InChI Key
CGLCDOZYDURWIG-UHFFFAOYSA-N
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)
Names and Synonyms
- N-1,3-Benzodioxol-5-Ylacetamide Systematic Name
- Acetamide, N-1,3-benzodioxol-5-yl- Synonym
- Acetanilide, 3′,4′-(methylenedioxy)- Synonym
- N-1,3-Benzodioxol-5-ylacetamide Synonym
- N-(1,3-Benzodioxol-5-yl)acetamide Synonym
- 1-Acetamido-3,4-(methylenedioxy)benzene Synonym
- 3′,4′-(Methylenedioxy)acetanilide Synonym
- 3,4-Methylenedioxyacetanilide Synonym
- NSC 159113 Synonym
- N-(Benzo[d][1,3]dioxol-5-yl)acetamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.17 g/mol | CAS Common Chemistry |
| 179.17499999999995 g/mol | RDKit | |
| 179.175 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 |
| 51.05 Ų | RDKit | |
| LogP | 2.0232 | RDKit |
| Molar Refractivity | 47.96280000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 179.058243148 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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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.
External Resources
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MW = 179.17 g/mol. Edit any field — others recompute live.
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