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Molecule
2-Acetoacetylaminobenzoic Acid
CAS: 35354-86-0 · C11H11NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 35354-86-0
- Molecular Formula
- C11H11NO4
- Molecular Mass
- 221.21 g/mol
Identifiers
CAS Registry Number
35354-86-0
SMILES
CC(=O)CC(O)=Nc1ccccc1C(=O)O
InChI Key
QINYBRXZAIWZBM-UHFFFAOYSA-N
InChI
InChI=1S/C11H11NO4/c1-7(13)6-10(14)12-9-5-3-2-4-8(9)11(15)16/h2-5H,6H2,1H3,(H,12,14)(H,15,16)
Names and Synonyms
- 2-Acetoacetylaminobenzoic Acid Synonym
- Benzoic acid, 2-[(1,3-dioxobutyl)amino]- Synonym
- Anthranilic acid, N-acetoacetyl- Synonym
- 2-[(1,3-Dioxobutyl)amino]benzoic acid Synonym
- 2-Acetoacetylaminobenzoic acid Synonym
- 2-Acetoacetaminobenzoic acid Synonym
- Acetoacetanilide-2′-carboxylic acid Synonym
- 2-(Acetoacetamido)benzoic acid Synonym
- o-Carboxyacetoacetanilide Synonym
- o-Acetoacetamidobenzoic acid Synonym
- o-Acetoacetylaminobenzoic acid Synonym
- 2-(3-Oxobutanamido)benzoic acid Synonym
- 2-(3-Oxobutanoylamino)benzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 221.21 g/mol | CAS Common Chemistry |
| 221.212 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CC=CC1NC(=O)CC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H11NO4/c1-7(13)6-10(14)12-9-5-3-2-4-8(9)11(15)16/h2-5H,6H2,1H3,(H,12,14)(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=QINYBRXZAIWZBM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Acetoacetylaminobenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 86.96 Ų | RDKit |
| LogP | 1.9519 | RDKit |
| Molar Refractivity | 58.42310000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 221.068807832 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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 = 221.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H11NO4.
