6-bromo-4,7-difluoro-3-methyl-2H-isoquinolin-1-one

C10H6BrF2NO — CID 166092288

IUPAC6-bromo-4,7-difluoro-3-methyl-2H-isoquinolin-1-one
SMILESCc1[nH]c(=O)c2cc(F)c(Br)cc2c1F
InChIInChI=1S/C10H6BrF2NO/c1-4-9(13)5-2-7(11)8(12)3-6(5)10(15)14-4/h2-3H,1H3,(H,14,15)
InChIKeyPTSBSIPCXABQFJ-UHFFFAOYSA-N
MW274.06 g/mol
LogP2.88
Rot. Bonds

About 6-bromo-4,7-difluoro-3-methyl-2H-isoquinolin-1-one

6-bromo-4,7-difluoro-3-methyl-2H-isoquinolin-1-one (PubChem CID 166092288) has the molecular formula C10H6BrF2NO and a molecular weight of 274.06 g/mol. Its IUPAC name is 6-bromo-4,7-difluoro-3-methyl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-bromo-4,7-difluoro-3-methyl-2H-isoquinolin-1-one
PubChem CID166092288
Molecular FormulaC10H6BrF2NO
Molecular Weight274.06 g/mol
Exact Mass272.96
IUPAC Name6-bromo-4,7-difluoro-3-methyl-2H-isoquinolin-1-one
SMILESCc1[nH]c(=O)c2cc(F)c(Br)cc2c1F
InChIInChI=1S/C10H6BrF2NO/c1-4-9(13)5-2-7(11)8(12)3-6(5)10(15)14-4/h2-3H,1H3,(H,14,15)
InChIKeyPTSBSIPCXABQFJ-UHFFFAOYSA-N
XLogP2.88
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.06
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4,7-difluoro-3-methyl-2H-isoquinolin-1-one?
The IUPAC name of 6-bromo-4,7-difluoro-3-methyl-2H-isoquinolin-1-one (CID 166092288) is 6-bromo-4,7-difluoro-3-methyl-2H-isoquinolin-1-one.
What is the SMILES notation for 6-bromo-4,7-difluoro-3-methyl-2H-isoquinolin-1-one?
The canonical SMILES for 6-bromo-4,7-difluoro-3-methyl-2H-isoquinolin-1-one is Cc1[nH]c(=O)c2cc(F)c(Br)cc2c1F.
What is the InChIKey of 6-bromo-4,7-difluoro-3-methyl-2H-isoquinolin-1-one?
The InChIKey is PTSBSIPCXABQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrF2NO/c1-4-9(13)5-2-7(11)8(12)3-6(5)10(15)14-4/h2-3H,1H3,(H,14,15).
What are the key properties of 6-bromo-4,7-difluoro-3-methyl-2H-isoquinolin-1-one?
6-bromo-4,7-difluoro-3-methyl-2H-isoquinolin-1-one has a molecular weight of 274.06 g/mol, XLogP of 2.88, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4,7-difluoro-3-methyl-2H-isoquinolin-1-one is sourced from PubChem (CID 166092288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).