3-ethyl-7-fluoro-2H-isoquinolin-1-one

C11H10FNO — CID 23084856

IUPAC3-ethyl-7-fluoro-2H-isoquinolin-1-one
SMILESCCc1cc2ccc(F)cc2c(=O)[nH]1
InChIInChI=1S/C11H10FNO/c1-2-9-5-7-3-4-8(12)6-10(7)11(14)13-9/h3-6H,2H2,1H3,(H,13,14)
InChIKeyJZMXTUBMKYPHAK-UHFFFAOYSA-N
MW191.20 g/mol
LogP2.23
Rot. Bonds1

About 3-ethyl-7-fluoro-2H-isoquinolin-1-one

3-ethyl-7-fluoro-2H-isoquinolin-1-one (PubChem CID 23084856) has the molecular formula C11H10FNO and a molecular weight of 191.20 g/mol. Its IUPAC name is 3-ethyl-7-fluoro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-ethyl-7-fluoro-2H-isoquinolin-1-one
PubChem CID23084856
Molecular FormulaC11H10FNO
Molecular Weight191.20 g/mol
Exact Mass191.07
IUPAC Name3-ethyl-7-fluoro-2H-isoquinolin-1-one
SMILESCCc1cc2ccc(F)cc2c(=O)[nH]1
InChIInChI=1S/C11H10FNO/c1-2-9-5-7-3-4-8(12)6-10(7)11(14)13-9/h3-6H,2H2,1H3,(H,13,14)
InChIKeyJZMXTUBMKYPHAK-UHFFFAOYSA-N
XLogP2.23
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.20
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-7-fluoro-2H-isoquinolin-1-one?
The IUPAC name of 3-ethyl-7-fluoro-2H-isoquinolin-1-one (CID 23084856) is 3-ethyl-7-fluoro-2H-isoquinolin-1-one.
What is the SMILES notation for 3-ethyl-7-fluoro-2H-isoquinolin-1-one?
The canonical SMILES for 3-ethyl-7-fluoro-2H-isoquinolin-1-one is CCc1cc2ccc(F)cc2c(=O)[nH]1.
What is the InChIKey of 3-ethyl-7-fluoro-2H-isoquinolin-1-one?
The InChIKey is JZMXTUBMKYPHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO/c1-2-9-5-7-3-4-8(12)6-10(7)11(14)13-9/h3-6H,2H2,1H3,(H,13,14).
What are the key properties of 3-ethyl-7-fluoro-2H-isoquinolin-1-one?
3-ethyl-7-fluoro-2H-isoquinolin-1-one has a molecular weight of 191.20 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7-fluoro-2H-isoquinolin-1-one is sourced from PubChem (CID 23084856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).