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Molecule
4-Nitrohippuric Acid
CAS: 2645-07-0 · C9H8N2O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2645-07-0
- Molecular Formula
- C9H8N2O5
- Molecular Mass
- 224.17 g/mol
Identifiers
CAS Registry Number
2645-07-0
SMILES
O=C(O)CNC(=O)c1ccc([N+](=O)[O-])cc1
InChI Key
XCMUCRMMVDSVEL-UHFFFAOYSA-N
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)
Names and Synonyms
- 4-Nitrohippuric Acid Synonym
- Glycine, N-(4-nitrobenzoyl)- Synonym
- Glycine, N-(p-nitrobenzoyl)- Synonym
- Hippuric acid, p-nitro- Synonym
- N-(4-Nitrobenzoyl)glycine Synonym
- p-Nitrohippuric acid Synonym
- 4-Nitrohippuric acid Synonym
- N-(p-Nitrobenzoyl)glycine Synonym
- 4-Nitrobenzoylglycine Synonym
- NSC 33334 Synonym
- (4-Nitrobenzoylamino)acetic acid Synonym
- 2-[(4-Nitrobenzoyl)amino]acetic acid Synonym
- 2-(4-Nitrobenzamido)acetic acid Synonym
- 2-[(4-Nitrophenyl)formamido]acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.17 g/mol | CAS Common Chemistry |
| 224.172 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 |
| 109.54 Ų | RDKit | |
| 104.7 Ų | chempirical lib | |
| LogP | 0.40920000000000006 | RDKit |
| 0.4092 | RDKit | |
| Molar Refractivity | 53.06540000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 224.043321356 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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20
0 ppm
| 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 = 224.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8N2O5.
