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5-[(3,4-Dihydro-4-Oxo-1-Phthalazinyl)Methyl]-2-Fluorobenzonitrile
CAS: 1021298-68-9 | C16H10FN3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1021298-68-9
Molecular Formula:
C16H10FN3O
Molecular Mass:
279.27 g/mol
Names and Synonyms:
5-[(3,4-Dihydro-4-Oxo-1-Phthalazinyl)Methyl]-2-Fluorobenzonitrile
Benzonitrile, 5-[(3,4-dihydro-4-oxo-1-phthalazinyl)methyl]-2-fluoro-
5-[(3,4-Dihydro-4-oxo-1-phthalazinyl)methyl]-2-fluorobenzonitrile
2-Fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzonitrile
2-Fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzonitrile
Identifiers:
SMILES:
N#Cc1cc(Cc2nnc(O)c3ccccc23)ccc1F
InChI:
InChI=1S/C16H10FN3O/c17-14-6-5-10(7-11(14)9-18)8-15-12-3-1-2-4-13(12)16(21)20-19-15/h1-7H,8H2,(H,20,21)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 279.27 g/mol | CAS Common Chemistry |
| 279.27400000000006 g/mol | RDKit | |
| 279.08079016 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC(=CC=C1F)CC2=NNC(=O)C=3C=CC=CC32 | CAS Common Chemistry |
| InChI | InChI=1S/C16H10FN3O/c17-14-6-5-10(7-11(14)9-18)8-15-12-3-1-2-4-13(12)16(21)20-19-15/h1-7H,8H2,(H,20,21) | CAS Common Chemistry |
| InChI Key | InChIKey=LCPWJQRZOHAMOZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-[(3,4-Dihydro-4-oxo-1-phthalazinyl)methyl]-2-fluorobenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 69.8 Ų | RDKit |
| LogP | 2.936980000000001 | RDKit |
| Molar Refractivity | 75.12380000000002 | RDKit |
