6-bromo-8-methoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-one

C11H12BrNO2 — CID 178067523

IUPAC6-bromo-8-methoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-one
SMILESCOc1cc(Br)cc2c1C(=O)NC(C)C2
InChIInChI=1S/C11H12BrNO2/c1-6-3-7-4-8(12)5-9(15-2)10(7)11(14)13-6/h4-6H,3H2,1-2H3,(H,13,14)
InChIKeyZVQSFECWOKFJPQ-UHFFFAOYSA-N
MW270.13 g/mol
LogP2.13
Rot. Bonds1

About 6-bromo-8-methoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-one

6-bromo-8-methoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 178067523) has the molecular formula C11H12BrNO2 and a molecular weight of 270.13 g/mol. Its IUPAC name is 6-bromo-8-methoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-bromo-8-methoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID178067523
Molecular FormulaC11H12BrNO2
Molecular Weight270.13 g/mol
Exact Mass269.01
IUPAC Name6-bromo-8-methoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-one
SMILESCOc1cc(Br)cc2c1C(=O)NC(C)C2
InChIInChI=1S/C11H12BrNO2/c1-6-3-7-4-8(12)5-9(15-2)10(7)11(14)13-6/h4-6H,3H2,1-2H3,(H,13,14)
InChIKeyZVQSFECWOKFJPQ-UHFFFAOYSA-N
XLogP2.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-methoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 6-bromo-8-methoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-one (CID 178067523) is 6-bromo-8-methoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-bromo-8-methoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 6-bromo-8-methoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-one is COc1cc(Br)cc2c1C(=O)NC(C)C2.
What is the InChIKey of 6-bromo-8-methoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is ZVQSFECWOKFJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO2/c1-6-3-7-4-8(12)5-9(15-2)10(7)11(14)13-6/h4-6H,3H2,1-2H3,(H,13,14).
What are the key properties of 6-bromo-8-methoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-one?
6-bromo-8-methoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 270.13 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-methoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 178067523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).