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4-Nitrohippuric Acid
CAS: 2645-07-0 | C9H8N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2645-07-0
Molecular Formula:
C9H8N2O5
Molecular Mass:
224.17 g/mol
Names and Synonyms:
4-Nitrohippuric Acid
Glycine, N-(4-nitrobenzoyl)-
Glycine, N-(p-nitrobenzoyl)-
Hippuric acid, p-nitro-
N-(4-Nitrobenzoyl)glycine
p-Nitrohippuric acid
4-Nitrohippuric acid
N-(p-Nitrobenzoyl)glycine
4-Nitrobenzoylglycine
NSC 33334
(4-Nitrobenzoylamino)acetic acid
2-[(4-Nitrobenzoyl)amino]acetic acid
2-(4-Nitrobenzamido)acetic acid
2-[(4-Nitrophenyl)formamido]acetic acid
Identifiers:
SMILES:
O=C(O)CNC(=O)c1ccc([N+](=O)[O-])cc1
InChI:
InChI=1S/C9H8N2O5/c12-8(13)5-10-9(14)6-1-3-7(4-2-6)11(15)16/h1-4H,5H2,(H,10,14)(H,12,13)
Key Properties
Melting Point
130-132 °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 | 224.17 g/mol | CAS Common Chemistry |
| 224.172 g/mol | RDKit | |
| 224.043321356 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CNC(=O)C1=CC=C(C=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C9H8N2O5/c12-8(13)5-10-9(14)6-1-3-7(4-2-6)11(15)16/h1-4H,5H2,(H,10,14)(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=XCMUCRMMVDSVEL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 130-132 °C | CAS Common Chemistry |
| Name | 4-Nitrohippuric acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 109.54000000000002 Ų | RDKit |
| LogP | 0.40920000000000006 | RDKit |
| Molar Refractivity | 53.06540000000001 | RDKit |
