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2D Structure
Also known as: 1294512-27-8, 3-(1,1-difluoroprop-2-enyl)-1h-quinoxalin-2-one, 3-(1,1-difluoroallyl)quinoxalin-2(1h)-one, Starbld0046870, Schembl789407, Bcp26133
Molecular Formula
C11H8F2N2O
Molecular Weight
222.19  g/mol
InChI Key
BTWDORUWKSZROD-UHFFFAOYSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
3-(1,1-difluoroprop-2-enyl)-1H-quinoxalin-2-one
2.1.2 InChI
InChI=1S/C11H8F2N2O/c1-2-11(12,13)9-10(16)15-8-6-4-3-5-7(8)14-9/h2-6H,1H2,(H,15,16)
2.1.3 InChI Key
BTWDORUWKSZROD-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C=CC(C1=NC2=CC=CC=C2NC1=O)(F)F
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 1294512-27-8

2. 3-(1,1-difluoroprop-2-enyl)-1h-quinoxalin-2-one

3. 3-(1,1-difluoroallyl)quinoxalin-2(1h)-one

4. Starbld0046870

5. Schembl789407

6. Bcp26133

7. Zinc114596295

8. 3-(1,1-difluoroallyl)quinoxalin-2-ol;3-(1,1-difluoro-2-propen-1-yl)-2(1h)-quinoxalinone

2.3 Create Date
2012-08-19
3 Chemical and Physical Properties
Molecular Weight 222.19 g/mol
Molecular Formula C11H8F2N2O
XLogP32.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass222.06046921 g/mol
Monoisotopic Mass222.06046921 g/mol
Topological Polar Surface Area41.5 Ų
Heavy Atom Count16
Formal Charge0
Complexity352
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1