5-bromo-8-fluoro-2-methylisoquinolin-1-one

C10H7BrFNO — CID 119081606

IUPAC5-bromo-8-fluoro-2-methylisoquinolin-1-one
SMILESCn1ccc2c(Br)ccc(F)c2c1=O
InChIInChI=1S/C10H7BrFNO/c1-13-5-4-6-7(11)2-3-8(12)9(6)10(13)14/h2-5H,1H3
InChIKeyPQESVVMZMQAPLL-UHFFFAOYSA-N
MW256.07 g/mol
LogP2.44
Rot. Bonds

About 5-bromo-8-fluoro-2-methylisoquinolin-1-one

5-bromo-8-fluoro-2-methylisoquinolin-1-one (PubChem CID 119081606) has the molecular formula C10H7BrFNO and a molecular weight of 256.07 g/mol. Its IUPAC name is 5-bromo-8-fluoro-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name5-bromo-8-fluoro-2-methylisoquinolin-1-one
PubChem CID119081606
Molecular FormulaC10H7BrFNO
Molecular Weight256.07 g/mol
Exact Mass254.97
IUPAC Name5-bromo-8-fluoro-2-methylisoquinolin-1-one
SMILESCn1ccc2c(Br)ccc(F)c2c1=O
InChIInChI=1S/C10H7BrFNO/c1-13-5-4-6-7(11)2-3-8(12)9(6)10(13)14/h2-5H,1H3
InChIKeyPQESVVMZMQAPLL-UHFFFAOYSA-N
XLogP2.44
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.07
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-8-fluoro-2-methylisoquinolin-1-one?
The IUPAC name of 5-bromo-8-fluoro-2-methylisoquinolin-1-one (CID 119081606) is 5-bromo-8-fluoro-2-methylisoquinolin-1-one.
What is the SMILES notation for 5-bromo-8-fluoro-2-methylisoquinolin-1-one?
The canonical SMILES for 5-bromo-8-fluoro-2-methylisoquinolin-1-one is Cn1ccc2c(Br)ccc(F)c2c1=O.
What is the InChIKey of 5-bromo-8-fluoro-2-methylisoquinolin-1-one?
The InChIKey is PQESVVMZMQAPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrFNO/c1-13-5-4-6-7(11)2-3-8(12)9(6)10(13)14/h2-5H,1H3.
What are the key properties of 5-bromo-8-fluoro-2-methylisoquinolin-1-one?
5-bromo-8-fluoro-2-methylisoquinolin-1-one has a molecular weight of 256.07 g/mol, XLogP of 2.44, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-8-fluoro-2-methylisoquinolin-1-one is sourced from PubChem (CID 119081606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).