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N-(4-Nitrobenzoyl)-Β-Alanine
CAS: 59642-21-6 | C10H10N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
59642-21-6
Molecular Formula:
C10H10N2O5
Molecular Mass:
238.20 g/mol
Names and Synonyms:
N-(4-Nitrobenzoyl)-Β-Alanine
β-Alanine, N-(4-nitrobenzoyl)-
N-(4-Nitrobenzoyl)-β-alanine
3-[(4-Nitrophenyl)formamido]propanoic acid
Identifiers:
SMILES:
O=C(O)CCNC(=O)c1ccc([N+](=O)[O-])cc1
InChI:
InChI=1S/C10H10N2O5/c13-9(14)5-6-11-10(15)7-1-3-8(4-2-7)12(16)17/h1-4H,5-6H2,(H,11,15)(H,13,14)
Key Properties
Melting Point
160-161 °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 | 238.20 g/mol | CAS Common Chemistry |
| 238.199 g/mol | RDKit | |
| 238.05897142 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCNC(=O)C1=CC=C(C=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C10H10N2O5/c13-9(14)5-6-11-10(15)7-1-3-8(4-2-7)12(16)17/h1-4H,5-6H2,(H,11,15)(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=PDTLZWITKYGYDN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 160-161 °C | CAS Common Chemistry |
| Name | N-(4-Nitrobenzoyl)-β-alanine | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 109.54000000000002 Ų | RDKit |
| LogP | 0.7993000000000003 | RDKit |
| Molar Refractivity | 57.682400000000015 | RDKit |
