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Molecule
N-(2,3-Dihydro-2-Oxo-1H-Benzimidazol-5-Yl)-3-Oxobutanamide
CAS: 26576-46-5 · C11H11N3O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 26576-46-5
- Molecular Formula
- C11H11N3O3
- Molecular Mass
- 233.23 g/mol
Identifiers
CAS Registry Number
26576-46-5
SMILES
CC(=O)CC(O)=Nc1ccc2nc(O)[nH]c2c1
InChI Key
VEMDQCGHZNXORX-UHFFFAOYSA-N
InChI
InChI=1S/C11H11N3O3/c1-6(15)4-10(16)12-7-2-3-8-9(5-7)14-11(17)13-8/h2-3,5H,4H2,1H3,(H,12,16)(H2,13,14,17)
Names and Synonyms
- N-(2,3-Dihydro-2-Oxo-1H-Benzimidazol-5-Yl)-3-Oxobutanamide Synonym
- 5-(Acetylacetamido)benzimidazolone Synonym
- Butanamide, N-(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)-3-oxo- Synonym
- N-(2,3-Dihydro-2-oxo-1H-benzimidazol-5-yl)-3-oxobutanamide Synonym
- 5-Acetoacetamido-2-benzimidazolinone Synonym
- 5-(Acetoacetylamino)benzimidazolone Synonym
- 5-(Acetoacetylamino)benzimidazolinone Synonym
- 5-(Acetoacetamido)benzimidazolone Synonym
- 5-Acetoacetamido-2-benzimidazolone Synonym
- 5-(Acetoacetylamino)benzimidazol-2-one Synonym
- AA-BI Synonym
- 3-Oxo-N-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)butanamide Synonym
- 3-Oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 233.23 g/mol | CAS Common Chemistry |
| 233.227 g/mol | RDKit | |
| 234.235 g/mol | chempirical lib | |
| Canonical SMILES | O=C1NC2=CC=C(C=C2N1)NC(=O)CC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H11N3O3/c1-6(15)4-10(16)12-7-2-3-8-9(5-7)14-11(17)13-8/h2-3,5H,4H2,1H3,(H,12,16)(H2,13,14,17) | CAS Common Chemistry |
| InChI Key | InChIKey=VEMDQCGHZNXORX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-(2,3-Dihydro-2-oxo-1H-benzimidazol-5-yl)-3-oxobutanamide | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 98.57 Ų | RDKit |
| 94.25 Ų | chempirical lib | |
| LogP | 1.8356 | RDKit |
| Molar Refractivity | 62.78030000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| Exact Mass | 233.080041212 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
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MW = 233.23 g/mol. Edit any field — others recompute live.
