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Molecule
4-Formyl-N-(1-Methylethyl)Benzamide
CAS: 13255-50-0 · C11H13NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13255-50-0
- Molecular Formula
- C11H13NO2
- Molecular Mass
- 191.23 g/mol
Identifiers
CAS Registry Number
13255-50-0
SMILES
CC(C)NC(=O)c1ccc(C=O)cc1
InChI Key
OMFHZDXZIJJKFP-UHFFFAOYSA-N
InChI
InChI=1S/C11H13NO2/c1-8(2)12-11(14)10-5-3-9(7-13)4-6-10/h3-8H,1-2H3,(H,12,14)
Names and Synonyms
- 4-Formyl-N-(1-Methylethyl)Benzamide Systematic Name
- Benzamide, 4-formyl-N-(1-methylethyl)- Synonym
- Terephthalaldehydamide, N-isopropyl- Synonym
- 4-Formyl-N-(1-methylethyl)benzamide Synonym
- 4-Formyl-N-isopropylbenzamide Synonym
- N-Isopropyl-4-formylbenzamide Synonym
- N-Isopropylterephthalaldehydamide Synonym
- N-Isopropyl-p-formylbenzamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.23 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=CC1=CC=C(C=C1)C(=O)NC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H13NO2/c1-8(2)12-11(14)10-5-3-9(7-13)4-6-10/h3-8H,1-2H3,(H,12,14) | CAS Common Chemistry |
| InChI Key | InChIKey=OMFHZDXZIJJKFP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Formyl-N-(1-methylethyl)benzamide | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.17 Ų | RDKit |
| LogP | 1.6373 | RDKit |
| 1.68 | chempirical lib | |
| Molar Refractivity | 54.43170000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 191.094628656 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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.
External Resources
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MW = 191.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H13NO2.
