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Molecule
3,3-Dichloro-1-(4-Nitrophenyl)-2-Piperidinone
CAS: 881386-01-2 · C11H10Cl2N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 881386-01-2
- Molecular Formula
- C11H10Cl2N2O3
- Molecular Mass
- 289.12 g/mol
Identifiers
CAS Registry Number
881386-01-2
SMILES
O=C1N(c2ccc([N+](=O)[O-])cc2)CCCC1(Cl)Cl
InChI Key
KKVYXBZVPRSWHE-UHFFFAOYSA-N
InChI
InChI=1S/C11H10Cl2N2O3/c12-11(13)6-1-7-14(10(11)16)8-2-4-9(5-3-8)15(17)18/h2-5H,1,6-7H2
Names and Synonyms
- 3,3-Dichloro-1-(4-Nitrophenyl)-2-Piperidinone Systematic Name
- 2-Piperidinone, 3,3-dichloro-1-(4-nitrophenyl)- Synonym
- 3,3-Dichloro-1-(4-nitrophenyl)-2-piperidinone Synonym
- 3,3-Dichloro-1-(4-nitrophenyl)piperidin-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 289.12 g/mol | CAS Common Chemistry |
| 289.11799999999994 g/mol | RDKit | |
| 289.118 g/mol | RDKit | |
| 289.112 g/mol | chempirical lib | |
| Canonical SMILES | O=C1N(C2=CC=C(C=C2)N(=O)=O)CCCC1(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C11H10Cl2N2O3/c12-11(13)6-1-7-14(10(11)16)8-2-4-9(5-3-8)15(17)18/h2-5H,1,6-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KKVYXBZVPRSWHE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,3-Dichloro-1-(4-nitrophenyl)-2-piperidinone | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.45 Ų | RDKit |
| 58.38 Ų | chempirical lib | |
| LogP | 2.895500000000001 | RDKit |
| 2.8955 | RDKit | |
| Molar Refractivity | 69.12040000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 288.00684754 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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.
External Resources
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MW = 289.12 g/mol. Edit any field — others recompute live.
