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N-(2-Iodobenzoyl)Glycine
CAS: 147-58-0 | C9H8INO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
147-58-0
Molecular Formula:
C9H8INO3
Molecular Mass:
305.07 g/mol
Names and Synonyms:
N-(2-Iodobenzoyl)Glycine
Glycine, N-(2-iodobenzoyl)-
Hippuric acid, o-iodo-
N-(2-Iodobenzoyl)glycine
o-Iodohippuric acid
N-(o-Iodobenzoyl)glycine
2-Iodohippuric acid
2-[(2-Iodobenzoyl)amino]acetic acid
2-(2-Iodobenzamido)acetic acid
2-[(2-Iodophenyl)formamido]acetic acid
Identifiers:
SMILES:
O=C(O)CN=C(O)c1ccccc1I
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)
Key Properties
Melting Point
170 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 305.07 g/mol | CAS Common Chemistry |
| 305.071 g/mol | RDKit | |
| 304.954891116 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 |
| Molar Refractivity | 60.82760000000002 | RDKit |
