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Molecule
3-Cyano-D-Phenylalanine
CAS: 263396-43-6 · C10H10N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 263396-43-6
- Molecular Formula
- C10H10N2O2
- Molecular Mass
- 190.20 g/mol
Identifiers
CAS Registry Number
263396-43-6
SMILES
N#Cc1cccc(C[C@@H](N)C(=O)O)c1
InChI Key
ZHUOMTMPTNZOJE-SECBINFHSA-N
InChI
InChI=1S/C10H10N2O2/c11-6-8-3-1-2-7(4-8)5-9(12)10(13)14/h1-4,9H,5,12H2,(H,13,14)/t9-/m1/s1
Names and Synonyms
- 3-Cyano-D-Phenylalanine Synonym
- 3-Cyano-D-phenylalanine Synonym
- D-Phenylalanine, 3-cyano- Synonym
- D-3-Cyanophenylalanine Synonym
- (2R)-2-Amino-3-(3-cyanophenyl)propanoic acid Synonym
- (R)-2-Amino-3-(3-cyanophenyl)propanoicacid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.20 g/mol | CAS Common Chemistry |
| 190.20199999999997 g/mol | RDKit | |
| 190.202 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=CC(=C1)CC(N)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C10H10N2O2/c11-6-8-3-1-2-7(4-8)5-9(12)10(13)14/h1-4,9H,5,12H2,(H,13,14)/t9-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZHUOMTMPTNZOJE-SECBINFHSA-N | CAS Common Chemistry |
| Name | 3-Cyano-D-phenylalanine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 87.11 Ų | RDKit |
| LogP | 0.51268 | RDKit |
| 0.5127 | RDKit | |
| Molar Refractivity | 50.47220000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 190.07422756 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 = 190.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H10N2O2.
