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Molecule
Β-Amino-3-Nitrobenzenepropanoic Acid
CAS: 5678-47-7 · C9H10N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5678-47-7
- Molecular Formula
- C9H10N2O4
- Molecular Mass
- 210.19 g/mol
Identifiers
CAS Registry Number
5678-47-7
SMILES
NC(CC(=O)O)c1cccc([N+](=O)[O-])c1
InChI Key
SJBFILRQMRECCK-UHFFFAOYSA-N
InChI
InChI=1S/C9H10N2O4/c10-8(5-9(12)13)6-2-1-3-7(4-6)11(14)15/h1-4,8H,5,10H2,(H,12,13)
Names and Synonyms
- Β-Amino-3-Nitrobenzenepropanoic Acid Synonym
- Benzenepropanoic acid, β-amino-3-nitro- Synonym
- Hydrocinnamic acid, β-amino-m-nitro- Synonym
- β-Amino-3-nitrobenzenepropanoic acid Synonym
- NSC 40724 Synonym
- 3-Amino-3-(3-nitrophenyl)propanoic acid Synonym
- 3-Amino-3-(3-nitro-phenyl)-propionic 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=C(C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C9H10N2O4/c10-8(5-9(12)13)6-2-1-3-7(4-6)11(14)15/h1-4,8H,5,10H2,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=SJBFILRQMRECCK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 230 °C (decomp) | CAS Common Chemistry |
| Name | β-Amino-3-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 | 52.277600000000014 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
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.
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.
