6-bromo-3-(2-fluoroethyl)-2H-isoquinolin-1-one

C11H9BrFNO — CID 141123111

IUPAC6-bromo-3-(2-fluoroethyl)-2H-isoquinolin-1-one
SMILESO=c1[nH]c(CCF)cc2cc(Br)ccc12
InChIInChI=1S/C11H9BrFNO/c12-8-1-2-10-7(5-8)6-9(3-4-13)14-11(10)15/h1-2,5-6H,3-4H2,(H,14,15)
InChIKeyLMTHKERMDHXKDJ-UHFFFAOYSA-N
MW270.10 g/mol
LogP2.80
Rot. Bonds2

About 6-bromo-3-(2-fluoroethyl)-2H-isoquinolin-1-one

6-bromo-3-(2-fluoroethyl)-2H-isoquinolin-1-one (PubChem CID 141123111) has the molecular formula C11H9BrFNO and a molecular weight of 270.10 g/mol. Its IUPAC name is 6-bromo-3-(2-fluoroethyl)-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-bromo-3-(2-fluoroethyl)-2H-isoquinolin-1-one
PubChem CID141123111
Molecular FormulaC11H9BrFNO
Molecular Weight270.10 g/mol
Exact Mass268.99
IUPAC Name6-bromo-3-(2-fluoroethyl)-2H-isoquinolin-1-one
SMILESO=c1[nH]c(CCF)cc2cc(Br)ccc12
InChIInChI=1S/C11H9BrFNO/c12-8-1-2-10-7(5-8)6-9(3-4-13)14-11(10)15/h1-2,5-6H,3-4H2,(H,14,15)
InChIKeyLMTHKERMDHXKDJ-UHFFFAOYSA-N
XLogP2.80
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.10
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

5-Bromo-1,2-dihydroisoquinolin-1-one
CID 10466183
3-Methyl-1,2-dihydroisoquinolin-1-one
CID 3244477
7-Bromo-3,4-dihydroisoquinolin-1(2H)-one
CID 25067330
6-Bromo-1,2,3,4-tetrahydroisoquinoline-1,3-dione
CID 12023317
6-Bromo-3,4-dihydro-2H-isoquinolin-1-one
CID 21865450
7-Bromoisoquinolin-1-ol
CID 11276133
3-(aminomethyl)-7-bromo-2H-isoquinolin-1-one
CID 84634843
6-Bromoisoquinolin-1(2H)-one
CID 15885182
7-Bromo-4-fluoro-1,2-dihydroisoquinolin-1-one
CID 23649834
5-Bromo-2-methylbenzamide
CID 20616770
Urea, (5-bromo-o-toluoyl)-
CID 11971070
7-Bromo-3-chloro-1,2-dihydroisoquinolin-1-one
CID 22931120

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(2-fluoroethyl)-2H-isoquinolin-1-one?
The IUPAC name of 6-bromo-3-(2-fluoroethyl)-2H-isoquinolin-1-one (CID 141123111) is 6-bromo-3-(2-fluoroethyl)-2H-isoquinolin-1-one.
What is the SMILES notation for 6-bromo-3-(2-fluoroethyl)-2H-isoquinolin-1-one?
The canonical SMILES for 6-bromo-3-(2-fluoroethyl)-2H-isoquinolin-1-one is O=c1[nH]c(CCF)cc2cc(Br)ccc12.
What is the InChIKey of 6-bromo-3-(2-fluoroethyl)-2H-isoquinolin-1-one?
The InChIKey is LMTHKERMDHXKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrFNO/c12-8-1-2-10-7(5-8)6-9(3-4-13)14-11(10)15/h1-2,5-6H,3-4H2,(H,14,15).
What are the key properties of 6-bromo-3-(2-fluoroethyl)-2H-isoquinolin-1-one?
6-bromo-3-(2-fluoroethyl)-2H-isoquinolin-1-one has a molecular weight of 270.10 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(2-fluoroethyl)-2H-isoquinolin-1-one is sourced from PubChem (CID 141123111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).