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Molecule
N-(4-Cyanophenyl)Glycine
CAS: 42288-26-6 · C9H8N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 42288-26-6
- Molecular Formula
- C9H8N2O2
- Molecular Mass
- 176.18 g/mol
Identifiers
CAS Registry Number
42288-26-6
SMILES
N#Cc1ccc(NCC(=O)O)cc1
InChI Key
KJRQMXRCZULRHF-UHFFFAOYSA-N
InChI
InChI=1S/C9H8N2O2/c10-5-7-1-3-8(4-2-7)11-6-9(12)13/h1-4,11H,6H2,(H,12,13)
Names and Synonyms
- N-(4-Cyanophenyl)Glycine Common Name
- Glycine, N-(4-cyanophenyl)- Synonym
- Glycine, N-(p-cyanophenyl)- Synonym
- N-(4-Cyanophenyl)glycine Synonym
- N-(p-Cyanophenyl)glycine Synonym
- 2-(4-Cyanophenylamino)acetic acid Synonym
- [(4-Cyanophenyl)amino]acetic acid Synonym
- 4-(((Carboxy)methyl)amino)benzonitrile Synonym
- 2-(4-Cyanoanilino)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.18 g/mol | CAS Common Chemistry |
| 176.175 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(C=C1)NCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C9H8N2O2/c10-5-7-1-3-8(4-2-7)11-6-9(12)13/h1-4,11H,6H2,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=KJRQMXRCZULRHF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-(4-Cyanophenyl)glycine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 73.12 Ų | RDKit |
| LogP | 1.0547799999999998 | RDKit |
| 1.0548 | RDKit | |
| Molar Refractivity | 47.28250000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 176.058577496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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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.
External Resources
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MW = 176.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8N2O2.
