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5,11-Dihydro-6H-Pyrido[2,3-B][1,4]Benzodiazepin-6-One
CAS: 885-70-1 | C12H9N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
885-70-1
Molecular Formula:
C12H9N3O
Molecular Mass:
211.22 g/mol
Names and Synonyms:
5,11-Dihydro-6H-Pyrido[2,3-B][1,4]Benzodiazepin-6-One
6H-Pyrido[2,3-b][1,4]benzodiazepin-6-one, 5,11-dihydro-
6H-Pyrido[2,3-b][1,4]benzodiazepin-6-one, 1,5-dihydro-
5,11-Dihydro-6H-pyrido[2,3-b][1,4]benzodiazepin-6-one
LS 75
Identifiers:
SMILES:
OC1=Nc2cccnc2Nc2ccccc21
InChI:
InChI=1S/C12H9N3O/c16-12-8-4-1-2-5-9(8)14-11-10(15-12)6-3-7-13-11/h1-7H,(H,13,14)(H,15,16)
Key Properties
Melting Point
183 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| 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 | 211.22 g/mol | CAS Common Chemistry |
| 211.224 g/mol | RDKit | |
| 211.074561908 g/mol | RDKit | |
| Canonical SMILES | O=C1NC2=CC=CN=C2NC=3C=CC=CC13 | CAS Common Chemistry |
| InChI | InChI=1S/C12H9N3O/c16-12-8-4-1-2-5-9(8)14-11-10(15-12)6-3-7-13-11/h1-7H,(H,13,14)(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=MIRBIZDDMSFTKY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 183 °C | CAS Common Chemistry |
| Name | 5,11-Dihydro-6H-pyrido[2,3-b][1,4]benzodiazepin-6-one | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 57.510000000000005 Ų | RDKit |
| LogP | 2.7749000000000006 | RDKit |
| Molar Refractivity | 62.78750000000002 | RDKit |
