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Molecule
Methanone, 1-Pyrrolidinyl(4,5,6,7-Tetrahydro-1H-Benzimidazol-6-Yl)-, Hydrochloride (1:1)
CAS: 132036-42-1 · C12H18ClN3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 132036-42-1
- Molecular Formula
- C12H18ClN3O
- Molecular Mass
- 255.75 g/mol
Identifiers
CAS Registry Number
132036-42-1
SMILES
Cl.O=C(C1CCc2nc[nH]c2C1)N1CCCC1
InChI Key
VIQQUDRWPRGFBZ-UHFFFAOYSA-N
InChI
InChI=1S/C12H17N3O.ClH/c16-12(15-5-1-2-6-15)9-3-4-10-11(7-9)14-8-13-10;/h8-9H,1-7H2,(H,13,14);1H
Names and Synonyms
- Methanone, 1-Pyrrolidinyl(4,5,6,7-Tetrahydro-1H-Benzimidazol-6-Yl)-, Hydrochloride (1:1) Systematic Name
- Methanone, 1-pyrrolidinyl(4,5,6,7-tetrahydro-1H-benzimidazol-6-yl)-, hydrochloride (1:1) Synonym
- Pyrrolidine, 1-[(4,5,6,7-tetrahydro-1H-benzimidazol-5-yl)carbonyl]-, monohydrochloride Synonym
- 1-Pyrrolidinyl(4,5,6,7-tetrahydro-1H-benzimidazol-6-yl)methanone hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 255.75 g/mol | CAS Common Chemistry |
| 255.74899999999994 g/mol | RDKit | |
| 255.749 g/mol | RDKit | |
| 256.754 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(N1CCCC1)C2CC=3NC=NC3CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H17N3O.ClH/c16-12(15-5-1-2-6-15)9-3-4-10-11(7-9)14-8-13-10;/h8-9H,1-7H2,(H,13,14);1H | CAS Common Chemistry |
| InChI Key | InChIKey=VIQQUDRWPRGFBZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methanone, 1-pyrrolidinyl(4,5,6,7-tetrahydro-1H-benzimidazol-6-yl)-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 48.99 Ų | RDKit |
| 44.44 Ų | chempirical lib | |
| LogP | 1.5588 | RDKit |
| Molar Refractivity | 67.16470000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| Exact Mass | 255.113839876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 255.75 g/mol. Edit any field — others recompute live.
