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Molecule
1,8-Diazafluoren-9-One
CAS: 54078-29-4 · C11H6N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 54078-29-4
- Molecular Formula
- C11H6N2O
- Molecular Mass
- 182.18 g/mol
Identifiers
CAS Registry Number
54078-29-4
SMILES
O=C1c2ncccc2-c2cccnc21
InChI Key
FOSUVSBKUIWVKI-UHFFFAOYSA-N
InChI
InChI=1S/C11H6N2O/c14-11-9-7(3-1-5-12-9)8-4-2-6-13-10(8)11/h1-6H
Names and Synonyms
- 1,8-Diazafluoren-9-One Systematic Name
- 9H-Cyclopenta[1,2-b:4,3-b′]dipyridin-9-one Synonym
- 1,8-Diaza-9-fluorenone Synonym
- 1,8-Diazafluorenone Synonym
- 9H-1,8-Diazafluoren-9-one Synonym
- DFO Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.18 g/mol | CAS Common Chemistry |
| 182.182 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,8-Diazafluoren-9-one | CAS Common Chemistry |
| Canonical SMILES | O=C1C=2N=CC=CC2C3=CC=CN=C13 | CAS Common Chemistry |
| InChI | InChI=1S/C11H6N2O/c14-11-9-7(3-1-5-12-9)8-4-2-6-13-10(8)11/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=FOSUVSBKUIWVKI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 205 °C | CAS Common Chemistry |
| Name | 9H-Cyclopenta[1,2-b:4,3-b′]dipyridin-9-one | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 42.85 Ų | RDKit |
| 41.79 Ų | chempirical lib | |
| LogP | 1.688 | RDKit |
| Molar Refractivity | 50.900500000000015 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 182.048012812 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 182.18 g/mol. Edit any field — others recompute live.
