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

C10H5BrF3NO — CID 154827808

IUPAC6-bromo-3-(trifluoromethyl)-2H-isoquinolin-1-one
SMILESO=c1[nH]c(C(F)(F)F)cc2cc(Br)ccc12
InChIInChI=1S/C10H5BrF3NO/c11-6-1-2-7-5(3-6)4-8(10(12,13)14)15-9(7)16/h1-4H,(H,15,16)
InChIKeyPKUAZKDXCURYQD-UHFFFAOYSA-N
MW292.05 g/mol
LogP3.31
Rot. Bonds

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

6-bromo-3-(trifluoromethyl)-2H-isoquinolin-1-one (PubChem CID 154827808) has the molecular formula C10H5BrF3NO and a molecular weight of 292.05 g/mol. Its IUPAC name is 6-bromo-3-(trifluoromethyl)-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-bromo-3-(trifluoromethyl)-2H-isoquinolin-1-one
PubChem CID154827808
Molecular FormulaC10H5BrF3NO
Molecular Weight292.05 g/mol
Exact Mass290.95
IUPAC Name6-bromo-3-(trifluoromethyl)-2H-isoquinolin-1-one
SMILESO=c1[nH]c(C(F)(F)F)cc2cc(Br)ccc12
InChIInChI=1S/C10H5BrF3NO/c11-6-1-2-7-5(3-6)4-8(10(12,13)14)15-9(7)16/h1-4H,(H,15,16)
InChIKeyPKUAZKDXCURYQD-UHFFFAOYSA-N
XLogP3.31
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.05
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(trifluoromethyl)-2H-isoquinolin-1-one?
The IUPAC name of 6-bromo-3-(trifluoromethyl)-2H-isoquinolin-1-one (CID 154827808) is 6-bromo-3-(trifluoromethyl)-2H-isoquinolin-1-one.
What is the SMILES notation for 6-bromo-3-(trifluoromethyl)-2H-isoquinolin-1-one?
The canonical SMILES for 6-bromo-3-(trifluoromethyl)-2H-isoquinolin-1-one is O=c1[nH]c(C(F)(F)F)cc2cc(Br)ccc12.
What is the InChIKey of 6-bromo-3-(trifluoromethyl)-2H-isoquinolin-1-one?
The InChIKey is PKUAZKDXCURYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrF3NO/c11-6-1-2-7-5(3-6)4-8(10(12,13)14)15-9(7)16/h1-4H,(H,15,16).
What are the key properties of 6-bromo-3-(trifluoromethyl)-2H-isoquinolin-1-one?
6-bromo-3-(trifluoromethyl)-2H-isoquinolin-1-one has a molecular weight of 292.05 g/mol, XLogP of 3.31, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(trifluoromethyl)-2H-isoquinolin-1-one is sourced from PubChem (CID 154827808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).