6-bromo-2-propan-2-ylisoquinolin-1-one

C12H12BrNO — CID 23158301

IUPAC6-bromo-2-propan-2-ylisoquinolin-1-one
SMILESCC(C)n1ccc2cc(Br)ccc2c1=O
InChIInChI=1S/C12H12BrNO/c1-8(2)14-6-5-9-7-10(13)3-4-11(9)12(14)15/h3-8H,1-2H3
InChIKeyHQOWODVFMDGKMU-UHFFFAOYSA-N
MW266.14 g/mol
LogP3.34
Rot. Bonds1

About 6-bromo-2-propan-2-ylisoquinolin-1-one

6-bromo-2-propan-2-ylisoquinolin-1-one (PubChem CID 23158301) has the molecular formula C12H12BrNO and a molecular weight of 266.14 g/mol. Its IUPAC name is 6-bromo-2-propan-2-ylisoquinolin-1-one.

Molecular Properties

Compound Name6-bromo-2-propan-2-ylisoquinolin-1-one
PubChem CID23158301
Molecular FormulaC12H12BrNO
Molecular Weight266.14 g/mol
Exact Mass265.01
IUPAC Name6-bromo-2-propan-2-ylisoquinolin-1-one
SMILESCC(C)n1ccc2cc(Br)ccc2c1=O
InChIInChI=1S/C12H12BrNO/c1-8(2)14-6-5-9-7-10(13)3-4-11(9)12(14)15/h3-8H,1-2H3
InChIKeyHQOWODVFMDGKMU-UHFFFAOYSA-N
XLogP3.34
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.14
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-propan-2-ylisoquinolin-1-one?
The IUPAC name of 6-bromo-2-propan-2-ylisoquinolin-1-one (CID 23158301) is 6-bromo-2-propan-2-ylisoquinolin-1-one.
What is the SMILES notation for 6-bromo-2-propan-2-ylisoquinolin-1-one?
The canonical SMILES for 6-bromo-2-propan-2-ylisoquinolin-1-one is CC(C)n1ccc2cc(Br)ccc2c1=O.
What is the InChIKey of 6-bromo-2-propan-2-ylisoquinolin-1-one?
The InChIKey is HQOWODVFMDGKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO/c1-8(2)14-6-5-9-7-10(13)3-4-11(9)12(14)15/h3-8H,1-2H3.
What are the key properties of 6-bromo-2-propan-2-ylisoquinolin-1-one?
6-bromo-2-propan-2-ylisoquinolin-1-one has a molecular weight of 266.14 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-propan-2-ylisoquinolin-1-one is sourced from PubChem (CID 23158301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).