CAS 1021298-68-9

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzonitrile

2.1.2 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)

2.1.3 InChI Key

LCPWJQRZOHAMOZ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C2C(=C1)C(=NNC2=O)CC3=CC(=C(C=C3)F)C#N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1021298-68-9

2. 2-fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzonitrile

3. 2-fluoro-5-[(4-oxo-3,4-dihydro-1-phthalazinyl)methyl]benzonitrile

4. Mfcd28133450

5. 2-fluoro-5-[(4-oxo-3h-phthalazin-1-yl)methyl]benzonitrile

6. Schembl2473519

7. Dtxsid701169355

8. Amy36892

9. Akos027253282

10. Zinc139835897

11. Ac-29314

12. Ds-10313

13. Sy047477

14. Cs-0143439

15. A896894

16. 5-[(3,4-dihydro-4-oxo-1-phthalazinyl)methyl]-2-fluorobenzonitrile

2.3 Create Date

2008-06-16

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₀FN₃O
Molecular Weight	279.27 g/mol
XLogP3	2.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	279.08079011 g/mol
Monoisotopic Mass	279.08079011 g/mol
Topological Polar Surface Area	65.2 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	495
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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