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Molecule
3-Methylhippuric Acid
CAS: 27115-49-7 · C10H11NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 27115-49-7
- Molecular Formula
- C10H11NO3
- Molecular Mass
- 193.20 g/mol
Identifiers
CAS Registry Number
27115-49-7
SMILES
Cc1cccc(C(O)=NCC(=O)O)c1
InChI Key
YKAKNMHEIJUKEX-UHFFFAOYSA-N
InChI
InChI=1S/C10H11NO3/c1-7-3-2-4-8(5-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)
Names and Synonyms
- 3-Methylhippuric Acid Systematic Name
- Glycine, N-(3-methylbenzoyl)- Synonym
- Hippuric acid, m-methyl- Synonym
- Hippuric acid, 3-methyl- Synonym
- N-(3-Methylbenzoyl)glycine Synonym
- m-Methylhippuric acid Synonym
- m-Toluric acid Synonym
- 3-Methylbenzoylglycine Synonym
- 3-Methylhippuric acid Synonym
- NSC 201735 Synonym
- (3-Methyl-benzoylamino)-acetic acid Synonym
- 2-[(3-Methylbenzoyl)amino]acetic acid Synonym
- 2-[(3-Methylphenyl)formamido]acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 193.20 g/mol | CAS Common Chemistry |
| 193.202 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CNC(=O)C1=CC=CC(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H11NO3/c1-7-3-2-4-8(5-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=YKAKNMHEIJUKEX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Methylhippuric acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.89 Ų | RDKit |
| LogP | 1.38422 | RDKit |
| 1.3842 | RDKit | |
| Molar Refractivity | 52.84760000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 193.073893212 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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20
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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 = 193.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H11NO3.
