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6(5H)-Phenanthridinone
CAS: 1015-89-0 | C13H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1015-89-0
Molecular Formula:
C13H9NO
Molecular Mass:
195.22 g/mol
Names and Synonyms:
6(5H)-Phenanthridinone
6(5H)-Phenanthridinone
6-Phenanthridinol
6-Phenanthridone
6-Phenanthridinone
PJ 97A
5H-Phenanthridin-6-one
NSC 11021
NSC 40943
NSC 61083
WD 99-004344
Phenanthridinone
Identifiers:
SMILES:
Oc1nc2ccccc2c2ccccc12
InChI:
InChI=1S/C13H9NO/c15-13-11-7-2-1-5-9(11)10-6-3-4-8-12(10)14-13/h1-8H,(H,14,15)
Key Properties
Boiling Point
435 °C
CAS Common Chemistry
Melting Point
>300 °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
4
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.22 g/mol | CAS Common Chemistry |
| 195.22099999999998 g/mol | RDKit | |
| 195.068413908 g/mol | RDKit | |
| Boiling Point | 435 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1NC=2C=CC=CC2C=3C=CC=CC13 | CAS Common Chemistry |
| InChI | InChI=1S/C13H9NO/c15-13-11-7-2-1-5-9(11)10-6-3-4-8-12(10)14-13/h1-8H,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=RZFVLEJOHSLEFR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >300 °C | CAS Common Chemistry |
| Name | 6(5H)-Phenanthridinone | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 33.120000000000005 Ų | RDKit |
| LogP | 3.0936000000000012 | RDKit |
| Molar Refractivity | 60.91380000000003 | RDKit |
