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Β-Amino-2-Nitrobenzenepropanoic Acid
CAS: 5678-48-8 | C9H10N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5678-48-8
Molecular Formula:
C9H10N2O4
Molecular Mass:
210.19 g/mol
Names and Synonyms:
Β-Amino-2-Nitrobenzenepropanoic Acid
Benzenepropanoic acid, β-amino-2-nitro-
Hydrocinnamic acid, β-amino-o-nitro-
β-Amino-2-nitrobenzenepropanoic acid
3-Amino-3-(2-nitrophenyl)propionic acid
3-Amino-3-(2-nitrophenyl)propanoic acid
Identifiers:
SMILES:
NC(CC(=O)O)c1ccccc1[N+](=O)[O-]
InChI:
InChI=1S/C9H10N2O4/c10-7(5-9(12)13)6-3-1-2-4-8(6)11(14)15/h1-4,7H,5,10H2,(H,12,13)
Key Properties
Melting Point
222 °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 | 210.19 g/mol | CAS Common Chemistry |
| 210.18899999999996 g/mol | RDKit | |
| 210.0640568 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC(N)C=1C=CC=CC1N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C9H10N2O4/c10-7(5-9(12)13)6-3-1-2-4-8(6)11(14)15/h1-4,7H,5,10H2,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=XXBOYULKNZTOMN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 222 °C | CAS Common Chemistry |
| Name | β-Amino-2-nitrobenzenepropanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 106.46000000000001 Ų | RDKit |
| LogP | 1.0693 | RDKit |
| Molar Refractivity | 52.27760000000001 | RDKit |
