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Molecule
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
Identifiers
CAS Registry Number
59642-21-6
SMILES
O=C(O)CCNC(=O)c1ccc([N+](=O)[O-])cc1
InChI Key
PDTLZWITKYGYDN-UHFFFAOYSA-N
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)
Names and Synonyms
- N-(4-Nitrobenzoyl)-Β-Alanine Synonym
- β-Alanine, N-(4-nitrobenzoyl)- Synonym
- N-(4-Nitrobenzoyl)-β-alanine Synonym
- 3-[(4-Nitrophenyl)formamido]propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 238.20 g/mol | CAS Common Chemistry |
| 238.199 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 |
| 109.54 Ų | RDKit | |
| 104.7 Ų | chempirical lib | |
| LogP | 0.7993000000000003 | RDKit |
| 0.7993 | RDKit | |
| Molar Refractivity | 57.682400000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 238.05897142 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
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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 = 238.20 g/mol. Edit any field — others recompute live.
