Back to Search
Molecule
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
Identifiers
CAS Registry Number
1015-89-0
SMILES
Oc1nc2ccccc2c2ccccc12
InChI Key
RZFVLEJOHSLEFR-UHFFFAOYSA-N
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)
Names and Synonyms
- 6(5H)-Phenanthridinone Systematic Name
- 6(5H)-Phenanthridinone Synonym
- 6-Phenanthridinol Synonym
- 6-Phenanthridone Synonym
- 6-Phenanthridinone Synonym
- PJ 97A Synonym
- 5H-Phenanthridin-6-one Synonym
- NSC 11021 Synonym
- NSC 40943 Synonym
- NSC 61083 Synonym
- WD 99-004344 Synonym
- Phenanthridinone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.22 g/mol | CAS Common Chemistry |
| 195.22099999999998 g/mol | RDKit | |
| 195.221 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 |
| 33.12 Ų | RDKit | |
| 32.59 Ų | chempirical lib | |
| LogP | 3.0936000000000012 | RDKit |
| 3.0936 | RDKit | |
| Molar Refractivity | 60.91380000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 195.068413908 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 195.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H9NO.
