8-ethenyl-1-ethyl-6,7-difluoro-2H-isoquinolin-3-one

C13H11F2NO — CID 178101186

IUPAC8-ethenyl-1-ethyl-6,7-difluoro-2H-isoquinolin-3-one
SMILESC=Cc1c(F)c(F)cc2cc(=O)[nH]c(CC)c12
InChIInChI=1S/C13H11F2NO/c1-3-8-12-7(5-9(14)13(8)15)6-11(17)16-10(12)4-2/h3,5-6H,1,4H2,2H3,(H,16,17)
InChIKeyVPNUTZMXLNUJBH-UHFFFAOYSA-N
MW235.23 g/mol
LogP3.01
Rot. Bonds2

About 8-ethenyl-1-ethyl-6,7-difluoro-2H-isoquinolin-3-one

8-ethenyl-1-ethyl-6,7-difluoro-2H-isoquinolin-3-one (PubChem CID 178101186) has the molecular formula C13H11F2NO and a molecular weight of 235.23 g/mol. Its IUPAC name is 8-ethenyl-1-ethyl-6,7-difluoro-2H-isoquinolin-3-one.

Molecular Properties

Compound Name8-ethenyl-1-ethyl-6,7-difluoro-2H-isoquinolin-3-one
PubChem CID178101186
Molecular FormulaC13H11F2NO
Molecular Weight235.23 g/mol
Exact Mass235.08
IUPAC Name8-ethenyl-1-ethyl-6,7-difluoro-2H-isoquinolin-3-one
SMILESC=Cc1c(F)c(F)cc2cc(=O)[nH]c(CC)c12
InChIInChI=1S/C13H11F2NO/c1-3-8-12-7(5-9(14)13(8)15)6-11(17)16-10(12)4-2/h3,5-6H,1,4H2,2H3,(H,16,17)
InChIKeyVPNUTZMXLNUJBH-UHFFFAOYSA-N
XLogP3.01
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.23
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 8-ethenyl-1-ethyl-6,7-difluoro-2H-isoquinolin-3-one?
The IUPAC name of 8-ethenyl-1-ethyl-6,7-difluoro-2H-isoquinolin-3-one (CID 178101186) is 8-ethenyl-1-ethyl-6,7-difluoro-2H-isoquinolin-3-one.
What is the SMILES notation for 8-ethenyl-1-ethyl-6,7-difluoro-2H-isoquinolin-3-one?
The canonical SMILES for 8-ethenyl-1-ethyl-6,7-difluoro-2H-isoquinolin-3-one is C=Cc1c(F)c(F)cc2cc(=O)[nH]c(CC)c12.
What is the InChIKey of 8-ethenyl-1-ethyl-6,7-difluoro-2H-isoquinolin-3-one?
The InChIKey is VPNUTZMXLNUJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2NO/c1-3-8-12-7(5-9(14)13(8)15)6-11(17)16-10(12)4-2/h3,5-6H,1,4H2,2H3,(H,16,17).
What are the key properties of 8-ethenyl-1-ethyl-6,7-difluoro-2H-isoquinolin-3-one?
8-ethenyl-1-ethyl-6,7-difluoro-2H-isoquinolin-3-one has a molecular weight of 235.23 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethenyl-1-ethyl-6,7-difluoro-2H-isoquinolin-3-one is sourced from PubChem (CID 178101186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).