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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
Names and Synonyms:
1-(1,2,3,5-Tetrahydro-4H-1,4-Benzodiazepin-4-Yl)Ethanone
Ethanone, 1-(1,2,3,5-tetrahydro-4H-1,4-benzodiazepin-4-yl)-
1H-1,4-Benzodiazepine, 4-acetyl-2,3,4,5-tetrahydro-
1-(1,2,3,5-Tetrahydro-4H-1,4-benzodiazepin-4-yl)ethanone
4-Acetyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine
1-(1,2,3,5-Tetrahydro-1,4-benzodiazepin-4-yl)ethanone
1-(2,3,4,5-Tetrahydro-1H-1,4-benzodiazepin-4-yl)ethan-1-one
Identifiers:
SMILES:
CC(=O)N1CCNc2ccccc2C1
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
Key Properties
Melting Point
85 °C @ Solvent: Ethyl acetate, Hexane
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.25 g/mol | CAS Common Chemistry |
| 190.246 g/mol | RDKit | |
| 190.110613068 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 |
| LogP | 1.4606000000000001 | RDKit |
| Molar Refractivity | 56.02270000000003 | RDKit |
