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Molecule
Β-Amino-2-Nitrobenzenepropanoic Acid
CAS: 5678-48-8 · C9H10N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5678-48-8
- Molecular Formula
- C9H10N2O4
- Molecular Mass
- 210.19 g/mol
Identifiers
CAS Registry Number
5678-48-8
SMILES
NC(CC(=O)O)c1ccccc1[N+](=O)[O-]
InChI Key
XXBOYULKNZTOMN-UHFFFAOYSA-N
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)
Names and Synonyms
- Β-Amino-2-Nitrobenzenepropanoic Acid Synonym
- Benzenepropanoic acid, β-amino-2-nitro- Synonym
- Hydrocinnamic acid, β-amino-o-nitro- Synonym
- β-Amino-2-nitrobenzenepropanoic acid Synonym
- 3-Amino-3-(2-nitrophenyl)propionic acid Synonym
- 3-Amino-3-(2-nitrophenyl)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 210.19 g/mol | CAS Common Chemistry |
| 210.18899999999996 g/mol | RDKit | |
| 210.189 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 |
| 106.46 Ų | RDKit | |
| 101.62 Ų | chempirical lib | |
| LogP | 1.0693 | RDKit |
| Molar Refractivity | 52.27760000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 210.0640568 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 210.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10N2O4.
