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Molecule
1-(1,2,3,5-Tetrahydro-4H-1,4-Benzodiazepin-4-Yl)Ethanone
CAS: 57756-36-2 · C11H14N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 57756-36-2
- Molecular Formula
- C11H14N2O
- Molecular Mass
- 190.25 g/mol
Identifiers
CAS Registry Number
57756-36-2
SMILES
CC(=O)N1CCNc2ccccc2C1
InChI Key
MXBURCRAYKPWBR-UHFFFAOYSA-N
InChI
InChI=1S/C11H14N2O/c1-9(14)13-7-6-12-11-5-3-2-4-10(11)8-13/h2-5,12H,6-8H2,1H3
Names and Synonyms
- 1-(1,2,3,5-Tetrahydro-4H-1,4-Benzodiazepin-4-Yl)Ethanone Systematic Name
- Ethanone, 1-(1,2,3,5-tetrahydro-4H-1,4-benzodiazepin-4-yl)- Synonym
- 1H-1,4-Benzodiazepine, 4-acetyl-2,3,4,5-tetrahydro- Synonym
- 1-(1,2,3,5-Tetrahydro-4H-1,4-benzodiazepin-4-yl)ethanone Synonym
- 4-Acetyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine Synonym
- 1-(1,2,3,5-Tetrahydro-1,4-benzodiazepin-4-yl)ethanone Synonym
- 1-(2,3,4,5-Tetrahydro-1H-1,4-benzodiazepin-4-yl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.25 g/mol | CAS Common Chemistry |
| 190.246 g/mol | RDKit | |
| Canonical SMILES | O=C(N1CC=2C=CC=CC2NCC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H14N2O/c1-9(14)13-7-6-12-11-5-3-2-4-10(11)8-13/h2-5,12H,6-8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MXBURCRAYKPWBR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 85 °C @ Solvent: Ethyl acetate, Hexane | CAS Common Chemistry |
| Name | 1-(1,2,3,5-Tetrahydro-4H-1,4-benzodiazepin-4-yl)ethanone | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.34 Ų | RDKit |
| 32.11 Ų | chempirical lib | |
| LogP | 1.4606000000000001 | RDKit |
| 1.4606 | RDKit | |
| Molar Refractivity | 56.02270000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 190.110613068 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.
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MW = 190.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H14N2O.
