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Molecule
L-Alanine-4-Nitroanilide Hydrochloride
CAS: 31796-55-1 · C9H12ClN3O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 31796-55-1
- Molecular Formula
- C9H12ClN3O3
- Molecular Mass
- 245.67 g/mol
Identifiers
CAS Registry Number
31796-55-1
SMILES
C[C@H](N)C(=O)Nc1ccc([N+](=O)[O-])cc1.Cl
InChI Key
YEXRLSXNWLNHQR-RGMNGODLSA-N
InChI
InChI=1S/C9H11N3O3.ClH/c1-6(10)9(13)11-7-2-4-8(5-3-7)12(14)15;/h2-6H,10H2,1H3,(H,11,13);1H/t6-;/m0./s1
Names and Synonyms
- L-Alanine-4-Nitroanilide Hydrochloride Common Name
- Propanamide, 2-amino-N-(4-nitrophenyl)-, hydrochloride (1:1), (2S)- Synonym
- Propionanilide, 2-amino-4′-nitro-, monohydrochloride, L- Synonym
- Propanamide, 2-amino-N-(4-nitrophenyl)-, monohydrochloride, (S)- Synonym
- Propanamide, 2-amino-N-(4-nitrophenyl)-, monohydrochloride, (2S)- Synonym
- L-Alanine-4-nitroanilide hydrochloride Synonym
- L-Alanine-p-nitroanilide hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 245.67 g/mol | CAS Common Chemistry |
| 245.666 g/mol | RDKit | |
| 245.663 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(NC1=CC=C(C=C1)N(=O)=O)C(N)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H11N3O3.ClH/c1-6(10)9(13)11-7-2-4-8(5-3-7)12(14)15;/h2-6H,10H2,1H3,(H,11,13);1H/t6-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YEXRLSXNWLNHQR-RGMNGODLSA-N | CAS Common Chemistry |
| Name | L-Alanine-4-nitroanilide hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 98.26 Ų | RDKit |
| 93.42 Ų | chempirical lib | |
| LogP | 1.3022999999999998 | RDKit |
| 1.3023 | RDKit | |
| Molar Refractivity | 62.62350000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 245.056718924 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| 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.
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MW = 245.67 g/mol. Edit any field — others recompute live.
