4-bromo-6-fluoro-2-methylisoquinolin-1-one

C10H7BrFNO — CID 118021521

IUPAC4-bromo-6-fluoro-2-methylisoquinolin-1-one
SMILESCn1cc(Br)c2cc(F)ccc2c1=O
InChIInChI=1S/C10H7BrFNO/c1-13-5-9(11)8-4-6(12)2-3-7(8)10(13)14/h2-5H,1H3
InChIKeyPIDZSRCSAFQOLF-UHFFFAOYSA-N
MW256.07 g/mol
LogP2.44
Rot. Bonds

About 4-bromo-6-fluoro-2-methylisoquinolin-1-one

4-bromo-6-fluoro-2-methylisoquinolin-1-one (PubChem CID 118021521) has the molecular formula C10H7BrFNO and a molecular weight of 256.07 g/mol. Its IUPAC name is 4-bromo-6-fluoro-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name4-bromo-6-fluoro-2-methylisoquinolin-1-one
PubChem CID118021521
Molecular FormulaC10H7BrFNO
Molecular Weight256.07 g/mol
Exact Mass254.97
IUPAC Name4-bromo-6-fluoro-2-methylisoquinolin-1-one
SMILESCn1cc(Br)c2cc(F)ccc2c1=O
InChIInChI=1S/C10H7BrFNO/c1-13-5-9(11)8-4-6(12)2-3-7(8)10(13)14/h2-5H,1H3
InChIKeyPIDZSRCSAFQOLF-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 4-bromo-6-fluoro-2-methylisoquinolin-1-one?
The IUPAC name of 4-bromo-6-fluoro-2-methylisoquinolin-1-one (CID 118021521) is 4-bromo-6-fluoro-2-methylisoquinolin-1-one.
What is the SMILES notation for 4-bromo-6-fluoro-2-methylisoquinolin-1-one?
The canonical SMILES for 4-bromo-6-fluoro-2-methylisoquinolin-1-one is Cn1cc(Br)c2cc(F)ccc2c1=O.
What is the InChIKey of 4-bromo-6-fluoro-2-methylisoquinolin-1-one?
The InChIKey is PIDZSRCSAFQOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrFNO/c1-13-5-9(11)8-4-6(12)2-3-7(8)10(13)14/h2-5H,1H3.
What are the key properties of 4-bromo-6-fluoro-2-methylisoquinolin-1-one?
4-bromo-6-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 4-bromo-6-fluoro-2-methylisoquinolin-1-one is sourced from PubChem (CID 118021521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).