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Molecule
Methylhippuric Acid
CAS: 42013-20-7 · C10H11NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 42013-20-7
- Molecular Formula
- C10H11NO3
- Molecular Mass
- 193.20 g/mol
Identifiers
CAS Registry Number
42013-20-7
SMILES
Cc1ccccc1C(O)=NCC(=O)O
InChI Key
YOEBAVRJHRCKRE-UHFFFAOYSA-N
InChI
InChI=1S/C10H11NO3/c1-7-4-2-3-5-8(7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)
Names and Synonyms
- Methylhippuric Acid Common Name
- Glycine, N-(2-methylbenzoyl)- Synonym
- N-(2-Methylbenzoyl)glycine Synonym
- o-Toluric acid Synonym
- o-Methylhippuric acid Synonym
- 2-Methylhippuric acid Synonym
- NSC 163983 Synonym
- (2-Methyl-benzoylamino)-acetic acid Synonym
- 2-[(2-Methylbenzoyl)amino]acetic acid Synonym
- 2-[(2-Methylphenyl)formamido]acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 193.20 g/mol | CAS Common Chemistry |
| 193.20199999999997 g/mol | RDKit | |
| 193.202 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Methylhippuric_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CNC(=O)C=1C=CC=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C10H11NO3/c1-7-4-2-3-5-8(7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=YOEBAVRJHRCKRE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 165 °C | CAS Common Chemistry |
| Name | 2-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 | 52.847600000000014 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.
