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3-(3,5-Dibromo-4-Hydroxybenzylidene)-5-Iodo-1,3-Dihydroindol-2-One
CAS: 220904-83-6 | C15H8Br2INO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
220904-83-6
Molecular Formula:
C15H8Br2INO2
Molecular Mass:
520.95 g/mol
Names and Synonyms:
3-(3,5-Dibromo-4-Hydroxybenzylidene)-5-Iodo-1,3-Dihydroindol-2-One
2H-Indol-2-one, 3-[(3,5-dibromo-4-hydroxyphenyl)methylene]-1,3-dihydro-5-iodo-
3-[(3,5-Dibromo-4-hydroxyphenyl)methylene]-1,3-dihydro-5-iodo-2H-indol-2-one
GW 5074
3-(3,5-Dibromo-4-hydroxybenzylidene)-5-iodo-1,3-dihydroindol-2-one
Identifiers:
SMILES:
O=C1Nc2ccc(I)cc2C1=Cc1cc(Br)c(O)c(Br)c1
InChI:
InChI=1S/C15H8Br2INO2/c16-11-4-7(5-12(17)14(11)20)3-10-9-6-8(18)1-2-13(9)19-15(10)21/h1-6,20H,(H,19,21)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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20
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 520.95 g/mol | CAS Common Chemistry |
| 520.9460000000001 g/mol | RDKit | |
| 518.7966506959999 g/mol | RDKit | |
| Canonical SMILES | O=C1NC2=CC=C(I)C=C2C1=CC3=CC(Br)=C(O)C(Br)=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C15H8Br2INO2/c16-11-4-7(5-12(17)14(11)20)3-10-9-6-8(18)1-2-13(9)19-15(10)21/h1-6,20H,(H,19,21) | CAS Common Chemistry |
| InChI Key | InChIKey=LMXYVLFTZRPNRV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(3,5-Dibromo-4-hydroxybenzylidene)-5-iodo-1,3-dihydroindol-2-one | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 49.33 Ų | RDKit |
| LogP | 5.014500000000002 | RDKit |
| Molar Refractivity | 99.16650000000001 | RDKit |
