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Molecule
1-(2-Furoyl)Piperazine
CAS: 40172-95-0 · C9H12N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 40172-95-0
- Molecular Formula
- C9H12N2O2
- Molecular Mass
- 180.21 g/mol
Identifiers
CAS Registry Number
40172-95-0
SMILES
O=C(c1ccco1)N1CCNCC1
InChI Key
SADPINFEWFPMEA-UHFFFAOYSA-N
InChI
InChI=1S/C9H12N2O2/c12-9(8-2-1-7-13-8)11-5-3-10-4-6-11/h1-2,7,10H,3-6H2
Names and Synonyms
- 1-(2-Furoyl)Piperazine Synonym
- Methanone, 2-furanyl-1-piperazinyl- Synonym
- Piperazine, 1-(2-furanylcarbonyl)- Synonym
- 2-Furanyl-1-piperazinylmethanone Synonym
- N-(2-Furoyl)piperazine Synonym
- 1-(2-Furoyl)piperazine Synonym
- 1-(2-Furylcarbonyl)piperazine Synonym
- 1-(2-Furanylcarbonyl)piperazine Synonym
- 1-(Furan-2-carbonyl)piperazine Synonym
- (Furan-2-yl)(piperazin-1-yl)methanone Synonym
- 4-(Furan-2-ylcarbonyl)piperazine Synonym
- N-(2-Furancarbonyl)piperazine Synonym
- N-(Furan-2-oyl)piperazine Synonym
- 1-(2-Furanoyl)piperazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.21 g/mol | CAS Common Chemistry |
| 180.20699999999997 g/mol | RDKit | |
| 180.207 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1OC=CC1)N2CCNCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H12N2O2/c12-9(8-2-1-7-13-8)11-5-3-10-4-6-11/h1-2,7,10H,3-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SADPINFEWFPMEA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(2-Furoyl)piperazine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 45.480000000000004 Ų | RDKit |
| 45.48 Ų | RDKit | |
| LogP | 0.325 | RDKit |
| Molar Refractivity | 47.48120000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| Exact Mass | 180.089877624 g/mol | RDKit |
| Boiling Point | 137-140 °C @ 0.1 Torr | CAS Common Chemistry |
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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140
120
100
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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.
External Resources
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MW = 180.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12N2O2.
