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Molecule
5-Chloro-1-(Piperidin-4-Yl)-1H-Benzimidazol-2(3H)-One
CAS: 53786-28-0 · C12H14ClN3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 53786-28-0
- Molecular Formula
- C12H14ClN3O
- Molecular Mass
- 251.72 g/mol
Identifiers
CAS Registry Number
53786-28-0
SMILES
Oc1nc2cc(Cl)ccc2n1C1CCNCC1
InChI Key
DOAYWDKFDPSTSV-UHFFFAOYSA-N
InChI
InChI=1S/C12H14ClN3O/c13-8-1-2-11-10(7-8)15-12(17)16(11)9-3-5-14-6-4-9/h1-2,7,9,14H,3-6H2,(H,15,17)
Names and Synonyms
- 5-Chloro-1-(Piperidin-4-Yl)-1H-Benzimidazol-2(3H)-One Synonym
- 2H-Benzimidazol-2-one, 5-chloro-1,3-dihydro-1-(4-piperidinyl)- Synonym
- 5-Chloro-1,3-dihydro-1-(4-piperidinyl)-2H-benzimidazol-2-one Synonym
- R 29676 Synonym
- 5-Chloro-1-piperidin-4-yl-1,3-dihydrobenzimidazol-2-one Synonym
- 5-Chloro-1-(4-piperidinyl)-1,3-dihydro-2H-benzimidazol-2-one Synonym
- 4-(6-Chloro-1,2-dihydro-2-oxobenzo[d]imidazol-3-yl)piperidine Synonym
- 5-Chloro-1-(piperidin-4-yl)-1H-benzimidazol-2(3H)-one Synonym
- 5-Chloro-1-(piperidin-4-yl)-1H-benzo[d]imidazol-2(3H)-one Synonym
- 5-Chloro-1-(piperidin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 251.72 g/mol | CAS Common Chemistry |
| 251.71699999999996 g/mol | RDKit | |
| 251.717 g/mol | RDKit | |
| 251.714 g/mol | chempirical lib | |
| Canonical SMILES | O=C1NC2=CC(Cl)=CC=C2N1C3CCNCC3 | CAS Common Chemistry |
| InChI | InChI=1S/C12H14ClN3O/c13-8-1-2-11-10(7-8)15-12(17)16(11)9-3-5-14-6-4-9/h1-2,7,9,14H,3-6H2,(H,15,17) | CAS Common Chemistry |
| InChI Key | InChIKey=DOAYWDKFDPSTSV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 220 °C | CAS Common Chemistry |
| Name | 5-Chloro-1-(piperidin-4-yl)-1H-benzimidazol-2(3H)-one | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 50.080000000000005 Ų | RDKit |
| 50.08 Ų | RDKit | |
| 47.63 Ų | chempirical lib | |
| LogP | 2.3198 | RDKit |
| Molar Refractivity | 67.54850000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 251.082539748 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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.
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MW = 251.72 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H14ClN3O.
