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Molecule
4-(1-Piperazinyl)Benzonitrile
CAS: 68104-63-2 · C11H13N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 68104-63-2
- Molecular Formula
- C11H13N3
- Molecular Mass
- 187.25 g/mol
Identifiers
CAS Registry Number
68104-63-2
SMILES
N#Cc1ccc(N2CCNCC2)cc1
InChI Key
DJJNYEXRPRQXPD-UHFFFAOYSA-N
InChI
InChI=1S/C11H13N3/c12-9-10-1-3-11(4-2-10)14-7-5-13-6-8-14/h1-4,13H,5-8H2
Names and Synonyms
- 4-(1-Piperazinyl)Benzonitrile Systematic Name
- Benzonitrile, 4-(1-piperazinyl)- Synonym
- 4-(1-Piperazinyl)benzonitrile Synonym
- 1-(4-Cyanophenyl)piperazine Synonym
- 4-Piperazinylbenzenecarbonitrile Synonym
- N-(4-Cyanophenyl)piperazine Synonym
- 4-Piperazinobenzonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.25 g/mol | CAS Common Chemistry |
| 187.24599999999998 g/mol | RDKit | |
| 187.246 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(C=C1)N2CCNCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H13N3/c12-9-10-1-3-11(4-2-10)14-7-5-13-6-8-14/h1-4,13H,5-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DJJNYEXRPRQXPD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 65-66 °C @ Solvent: Cyclohexane | CAS Common Chemistry |
| Name | 4-(1-Piperazinyl)benzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 39.06 Ų | RDKit |
| LogP | 0.9678799999999999 | RDKit |
| 0.9679 | RDKit | |
| Molar Refractivity | 56.23970000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 187.110947416 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 187.25 g/mol. Edit any field — others recompute live.
