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Molecule
1,3-Dihydro-5-Phenyl-2H-1,4-Benzodiazepin-2-One
CAS: 2898-08-0 · C15H12N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2898-08-0
- Molecular Formula
- C15H12N2O
- Molecular Mass
- 236.27 g/mol
Identifiers
CAS Registry Number
2898-08-0
SMILES
OC1=Nc2ccccc2C(c2ccccc2)=NC1
InChI Key
IVUAAOBNUNMJQC-UHFFFAOYSA-N
InChI
InChI=1S/C15H12N2O/c18-14-10-16-15(11-6-2-1-3-7-11)12-8-4-5-9-13(12)17-14/h1-9H,10H2,(H,17,18)
Names and Synonyms
- 1,3-Dihydro-5-Phenyl-2H-1,4-Benzodiazepin-2-One Systematic Name
- 2H-1,4-Benzodiazepin-2-one, 1,3-dihydro-5-phenyl- Synonym
- 1,3-Dihydro-5-phenyl-2H-1,4-benzodiazepin-2-one Synonym
- Dechlorodemethyldiazepam Synonym
- 1,3-Dihydro-5-phenyl-1,4-benzodiazepin-2-one Synonym
- Ro 05-2921 Synonym
- Desmethyldechlorodiazepam Synonym
- Ro 5-2921 Synonym
- 1,2-Dihydro-5-phenyl-3H-1,4-benzodiazepin-2-one Synonym
- 5-Phenyl-1,3-dihydrobenzo[e][1,4]diazepin-2-one Synonym
- NSC 656624 Synonym
- 5-Phenyl-1H-benzo[e][1,4]diazepin-2(3H)-one Synonym
- 5-Phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 236.27 g/mol | CAS Common Chemistry |
| 236.27399999999997 g/mol | RDKit | |
| 236.274 g/mol | RDKit | |
| Canonical SMILES | O=C1NC=2C=CC=CC2C(=NC1)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C15H12N2O/c18-14-10-16-15(11-6-2-1-3-7-11)12-8-4-5-9-13(12)17-14/h1-9H,10H2,(H,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=IVUAAOBNUNMJQC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 170-180 °C | CAS Common Chemistry |
| Name | 1,3-Dihydro-5-phenyl-2H-1,4-benzodiazepin-2-one | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 44.95 Ų | RDKit |
| LogP | 3.1256000000000013 | RDKit |
| 3.1256 | RDKit | |
| Molar Refractivity | 73.11380000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0667 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 236.094963004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 236.27 g/mol. Edit any field — others recompute live.
