ethane;6-fluoro-3,4-dihydro-2H-isoquinolin-1-one

C11H14FNO — CID 144695730

IUPACethane;6-fluoro-3,4-dihydro-2H-isoquinolin-1-one
SMILESCC.O=C1NCCc2cc(F)ccc21
InChIInChI=1S/C9H8FNO.C2H6/c10-7-1-2-8-6(5-7)3-4-11-9(8)12;1-2/h1-2,5H,3-4H2,(H,11,12);1-2H3
InChIKeyWVNWYYKKLQRWAK-UHFFFAOYSA-N
MW195.24 g/mol
LogP2.14
Rot. Bonds

About ethane;6-fluoro-3,4-dihydro-2H-isoquinolin-1-one

ethane;6-fluoro-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 144695730) has the molecular formula C11H14FNO and a molecular weight of 195.24 g/mol. Its IUPAC name is ethane;6-fluoro-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Nameethane;6-fluoro-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID144695730
Molecular FormulaC11H14FNO
Molecular Weight195.24 g/mol
Exact Mass195.11
IUPAC Nameethane;6-fluoro-3,4-dihydro-2H-isoquinolin-1-one
SMILESCC.O=C1NCCc2cc(F)ccc21
InChIInChI=1S/C9H8FNO.C2H6/c10-7-1-2-8-6(5-7)3-4-11-9(8)12;1-2/h1-2,5H,3-4H2,(H,11,12);1-2H3
InChIKeyWVNWYYKKLQRWAK-UHFFFAOYSA-N
XLogP2.14
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;6-fluoro-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of ethane;6-fluoro-3,4-dihydro-2H-isoquinolin-1-one (CID 144695730) is ethane;6-fluoro-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for ethane;6-fluoro-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for ethane;6-fluoro-3,4-dihydro-2H-isoquinolin-1-one is CC.O=C1NCCc2cc(F)ccc21.
What is the InChIKey of ethane;6-fluoro-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is WVNWYYKKLQRWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO.C2H6/c10-7-1-2-8-6(5-7)3-4-11-9(8)12;1-2/h1-2,5H,3-4H2,(H,11,12);1-2H3.
What are the key properties of ethane;6-fluoro-3,4-dihydro-2H-isoquinolin-1-one?
ethane;6-fluoro-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 195.24 g/mol, XLogP of 2.14, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-fluoro-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 144695730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).