3-butyl-6-fluoro-2H-isoquinolin-1-one

C13H14FNO — CID 54487055

IUPAC3-butyl-6-fluoro-2H-isoquinolin-1-one
SMILESCCCCc1cc2cc(F)ccc2c(=O)[nH]1
InChIInChI=1S/C13H14FNO/c1-2-3-4-11-8-9-7-10(14)5-6-12(9)13(16)15-11/h5-8H,2-4H2,1H3,(H,15,16)
InChIKeyXTBGCKGCAJDKCV-UHFFFAOYSA-N
MW219.26 g/mol
LogP3.01
Rot. Bonds3

About 3-butyl-6-fluoro-2H-isoquinolin-1-one

3-butyl-6-fluoro-2H-isoquinolin-1-one (PubChem CID 54487055) has the molecular formula C13H14FNO and a molecular weight of 219.26 g/mol. Its IUPAC name is 3-butyl-6-fluoro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-butyl-6-fluoro-2H-isoquinolin-1-one
PubChem CID54487055
Molecular FormulaC13H14FNO
Molecular Weight219.26 g/mol
Exact Mass219.11
IUPAC Name3-butyl-6-fluoro-2H-isoquinolin-1-one
SMILESCCCCc1cc2cc(F)ccc2c(=O)[nH]1
InChIInChI=1S/C13H14FNO/c1-2-3-4-11-8-9-7-10(14)5-6-12(9)13(16)15-11/h5-8H,2-4H2,1H3,(H,15,16)
InChIKeyXTBGCKGCAJDKCV-UHFFFAOYSA-N
XLogP3.01
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-6-fluoro-2H-isoquinolin-1-one?
The IUPAC name of 3-butyl-6-fluoro-2H-isoquinolin-1-one (CID 54487055) is 3-butyl-6-fluoro-2H-isoquinolin-1-one.
What is the SMILES notation for 3-butyl-6-fluoro-2H-isoquinolin-1-one?
The canonical SMILES for 3-butyl-6-fluoro-2H-isoquinolin-1-one is CCCCc1cc2cc(F)ccc2c(=O)[nH]1.
What is the InChIKey of 3-butyl-6-fluoro-2H-isoquinolin-1-one?
The InChIKey is XTBGCKGCAJDKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO/c1-2-3-4-11-8-9-7-10(14)5-6-12(9)13(16)15-11/h5-8H,2-4H2,1H3,(H,15,16).
What are the key properties of 3-butyl-6-fluoro-2H-isoquinolin-1-one?
3-butyl-6-fluoro-2H-isoquinolin-1-one has a molecular weight of 219.26 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-6-fluoro-2H-isoquinolin-1-one is sourced from PubChem (CID 54487055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).