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Molecule
1-[4-(3-Hydroxyphenyl)-1-Piperazinyl]Ethanone
CAS: 67915-02-0 · C12H16N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 67915-02-0
- Molecular Formula
- C12H16N2O2
- Molecular Mass
- 220.27 g/mol
Identifiers
CAS Registry Number
67915-02-0
SMILES
CC(=O)N1CCN(c2cccc(O)c2)CC1
InChI Key
IQFHOABEFGNIQX-UHFFFAOYSA-N
InChI
InChI=1S/C12H16N2O2/c1-10(15)13-5-7-14(8-6-13)11-3-2-4-12(16)9-11/h2-4,9,16H,5-8H2,1H3
Names and Synonyms
- 1-[4-(3-Hydroxyphenyl)-1-Piperazinyl]Ethanone Synonym
- Ethanone, 1-[4-(3-hydroxyphenyl)-1-piperazinyl]- Synonym
- Piperazine, 1-acetyl-4-(3-hydroxyphenyl)- Synonym
- 1-[4-(3-Hydroxyphenyl)-1-piperazinyl]ethanone Synonym
- 3-[4-(Acetyl)piperazin-1-yl]phenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 220.27 g/mol | CAS Common Chemistry |
| 220.272 g/mol | RDKit | |
| Canonical SMILES | O=C(N1CCN(C=2C=CC=C(O)C2)CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H16N2O2/c1-10(15)13-5-7-14(8-6-13)11-3-2-4-12(16)9-11/h2-4,9,16H,5-8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IQFHOABEFGNIQX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-[4-(3-Hydroxyphenyl)-1-piperazinyl]ethanone | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.78 Ų | RDKit |
| 43.32 Ų | chempirical lib | |
| LogP | 1.0607 | RDKit |
| Molar Refractivity | 62.57380000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 220.121177752 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
External Resources
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MW = 220.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H16N2O2.
