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Molecule
5-(2-Chloroethyl)-6-Chlorooxindole
CAS: 118289-55-7 · C10H9Cl2NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 118289-55-7
- Molecular Formula
- C10H9Cl2NO
- Molecular Mass
- 230.09 g/mol
Identifiers
CAS Registry Number
118289-55-7
SMILES
OC1=Nc2cc(Cl)c(CCCl)cc2C1
InChI Key
ZTQQXEPZEYIVDK-UHFFFAOYSA-N
InChI
InChI=1S/C10H9Cl2NO/c11-2-1-6-3-7-4-10(14)13-9(7)5-8(6)12/h3,5H,1-2,4H2,(H,13,14)
Names and Synonyms
- 5-(2-Chloroethyl)-6-Chlorooxindole Synonym
- 2H-Indol-2-one, 6-chloro-5-(2-chloroethyl)-1,3-dihydro- Synonym
- 6-Chloro-5-(2-chloroethyl)-1,3-dihydro-2H-indol-2-one Synonym
- 5-(2-Chloroethyl)-6-chlorooxindole Synonym
- 6-Chloro-5-(2-chloroethyl)oxindole Synonym
- 5-(2-Chloroethyl)-6-chloro-1,3-dihydro-2H-indol-2-one Synonym
- 6-Chloro-5-(2-chloroethyl)-2-oxoindoline Synonym
- 6-Chloro-5-(2-chloroethyl)indolin-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.09 g/mol | CAS Common Chemistry |
| 230.09399999999997 g/mol | RDKit | |
| 230.094 g/mol | RDKit | |
| 230.088 g/mol | chempirical lib | |
| Canonical SMILES | O=C1NC2=CC(Cl)=C(C=C2C1)CCCl | CAS Common Chemistry |
| InChI | InChI=1S/C10H9Cl2NO/c11-2-1-6-3-7-4-10(14)13-9(7)5-8(6)12/h3,5H,1-2,4H2,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=ZTQQXEPZEYIVDK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 210-211 °C | CAS Common Chemistry |
| Name | 5-(2-Chloroethyl)-6-chlorooxindole | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.59 Ų | RDKit |
| LogP | 3.2654000000000014 | RDKit |
| 3.2654 | RDKit | |
| Molar Refractivity | 59.303800000000024 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 229.006119268 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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MW = 230.09 g/mol. Edit any field — others recompute live.
