Back to Search
Molecule
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
Identifiers
CAS Registry Number
220904-83-6
SMILES
O=C1Nc2ccc(I)cc2C1=Cc1cc(Br)c(O)c(Br)c1
InChI Key
LMXYVLFTZRPNRV-UHFFFAOYSA-N
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)
Names and Synonyms
- 3-(3,5-Dibromo-4-Hydroxybenzylidene)-5-Iodo-1,3-Dihydroindol-2-One Systematic Name
- 2H-Indol-2-one, 3-[(3,5-dibromo-4-hydroxyphenyl)methylene]-1,3-dihydro-5-iodo- Synonym
- 3-[(3,5-Dibromo-4-hydroxyphenyl)methylene]-1,3-dihydro-5-iodo-2H-indol-2-one Synonym
- GW 5074 Synonym
- 3-(3,5-Dibromo-4-hydroxybenzylidene)-5-iodo-1,3-dihydroindol-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 520.95 g/mol | CAS Common Chemistry |
| 520.9460000000001 g/mol | RDKit | |
| 520.946 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 |
| 5.0145 | RDKit | |
| Molar Refractivity | 99.16650000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 518.7966506959999 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
Convert
Quick conversion
MW = 520.95 g/mol. Edit any field — others recompute live.
