4-bromo-7-methoxy-3-methyl-2H-isoquinolin-1-one

C11H10BrNO2 — CID 84712008

IUPAC4-bromo-7-methoxy-3-methyl-2H-isoquinolin-1-one
SMILESCOc1ccc2c(Br)c(C)[nH]c(=O)c2c1
InChIInChI=1S/C11H10BrNO2/c1-6-10(12)8-4-3-7(15-2)5-9(8)11(14)13-6/h3-5H,1-2H3,(H,13,14)
InChIKeyZXXIQRQUFANIOV-UHFFFAOYSA-N
MW268.11 g/mol
LogP2.61
Rot. Bonds1

About 4-bromo-7-methoxy-3-methyl-2H-isoquinolin-1-one

4-bromo-7-methoxy-3-methyl-2H-isoquinolin-1-one (PubChem CID 84712008) has the molecular formula C11H10BrNO2 and a molecular weight of 268.11 g/mol. Its IUPAC name is 4-bromo-7-methoxy-3-methyl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-bromo-7-methoxy-3-methyl-2H-isoquinolin-1-one
PubChem CID84712008
Molecular FormulaC11H10BrNO2
Molecular Weight268.11 g/mol
Exact Mass266.99
IUPAC Name4-bromo-7-methoxy-3-methyl-2H-isoquinolin-1-one
SMILESCOc1ccc2c(Br)c(C)[nH]c(=O)c2c1
InChIInChI=1S/C11H10BrNO2/c1-6-10(12)8-4-3-7(15-2)5-9(8)11(14)13-6/h3-5H,1-2H3,(H,13,14)
InChIKeyZXXIQRQUFANIOV-UHFFFAOYSA-N
XLogP2.61
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.11
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-7-methoxy-3-methyl-2H-isoquinolin-1-one?
The IUPAC name of 4-bromo-7-methoxy-3-methyl-2H-isoquinolin-1-one (CID 84712008) is 4-bromo-7-methoxy-3-methyl-2H-isoquinolin-1-one.
What is the SMILES notation for 4-bromo-7-methoxy-3-methyl-2H-isoquinolin-1-one?
The canonical SMILES for 4-bromo-7-methoxy-3-methyl-2H-isoquinolin-1-one is COc1ccc2c(Br)c(C)[nH]c(=O)c2c1.
What is the InChIKey of 4-bromo-7-methoxy-3-methyl-2H-isoquinolin-1-one?
The InChIKey is ZXXIQRQUFANIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO2/c1-6-10(12)8-4-3-7(15-2)5-9(8)11(14)13-6/h3-5H,1-2H3,(H,13,14).
What are the key properties of 4-bromo-7-methoxy-3-methyl-2H-isoquinolin-1-one?
4-bromo-7-methoxy-3-methyl-2H-isoquinolin-1-one has a molecular weight of 268.11 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-7-methoxy-3-methyl-2H-isoquinolin-1-one is sourced from PubChem (CID 84712008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).