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2-Cyano-3-(1-Phenyl-1H-Indol-3-Yl)-2-Propenoic Acid
CAS: 56396-35-1 | C18H12N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
56396-35-1
Molecular Formula:
C18H12N2O2
Molecular Mass:
288.31 g/mol
Names and Synonyms:
2-Cyano-3-(1-Phenyl-1H-Indol-3-Yl)-2-Propenoic Acid
2-Propenoic acid, 2-cyano-3-(1-phenyl-1H-indol-3-yl)-
2-Cyano-3-(1-phenyl-1H-indol-3-yl)-2-propenoic acid
UK 5099
2-Cyano-3-(1-phenyl-1H-indol-3-yl)-acrylic acid
Identifiers:
SMILES:
N#CC(=Cc1cn(-c2ccccc2)c2ccccc12)C(=O)O
InChI:
InChI=1S/C18H12N2O2/c19-11-13(18(21)22)10-14-12-20(15-6-2-1-3-7-15)17-9-5-4-8-16(14)17/h1-10,12H,(H,21,22)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 288.31 g/mol | CAS Common Chemistry |
| 288.30600000000004 g/mol | RDKit | |
| 288.08987762399994 g/mol | RDKit | |
| Canonical SMILES | N#CC(=CC1=CN(C=2C=CC=CC2)C=3C=CC=CC13)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C18H12N2O2/c19-11-13(18(21)22)10-14-12-20(15-6-2-1-3-7-15)17-9-5-4-8-16(14)17/h1-10,12H,(H,21,22) | CAS Common Chemistry |
| InChI Key | InChIKey=BIZNHCWFGNKBBZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Cyano-3-(1-phenyl-1H-indol-3-yl)-2-propenoic acid | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 66.02 Ų | RDKit |
| LogP | 3.622080000000002 | RDKit |
| Molar Refractivity | 84.50080000000005 | RDKit |
