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Molecule
N-(2-Iodobenzoyl)Glycine
CAS: 147-58-0 · C9H8INO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 147-58-0
- Molecular Formula
- C9H8INO3
- Molecular Mass
- 305.07 g/mol
Identifiers
CAS Registry Number
147-58-0
SMILES
O=C(O)CN=C(O)c1ccccc1I
InChI Key
CORFWQGVBFFZHF-UHFFFAOYSA-N
InChI
InChI=1S/C9H8INO3/c10-7-4-2-1-3-6(7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13)
Names and Synonyms
- N-(2-Iodobenzoyl)Glycine Common Name
- Glycine, N-(2-iodobenzoyl)- Synonym
- Hippuric acid, o-iodo- Synonym
- N-(2-Iodobenzoyl)glycine Synonym
- o-Iodohippuric acid Synonym
- N-(o-Iodobenzoyl)glycine Synonym
- 2-Iodohippuric acid Synonym
- 2-[(2-Iodobenzoyl)amino]acetic acid Synonym
- 2-(2-Iodobenzamido)acetic acid Synonym
- 2-[(2-Iodophenyl)formamido]acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 305.07 g/mol | CAS Common Chemistry |
| 305.071 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CNC(=O)C=1C=CC=CC1I | CAS Common Chemistry |
| InChI | InChI=1S/C9H8INO3/c10-7-4-2-1-3-6(7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=CORFWQGVBFFZHF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 170 °C | CAS Common Chemistry |
| Name | N-(2-Iodobenzoyl)glycine | 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 | 1.6804000000000001 | RDKit |
| 1.6804 | RDKit | |
| 1.54 | chempirical lib | |
| Molar Refractivity | 60.82760000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 304.954891116 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.
External Resources
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MW = 305.07 g/mol. Edit any field — others recompute live.
