6-bromo-8-methoxy-4,4-dimethyl-2,3-dihydroisoquinolin-1-one

C12H14BrNO2 — CID 178067690

IUPAC6-bromo-8-methoxy-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
SMILESCOc1cc(Br)cc2c1C(=O)NCC2(C)C
InChIInChI=1S/C12H14BrNO2/c1-12(2)6-14-11(15)10-8(12)4-7(13)5-9(10)16-3/h4-5H,6H2,1-3H3,(H,14,15)
InChIKeyXUVHEFSKHDGVBB-UHFFFAOYSA-N
MW284.15 g/mol
LogP2.48
Rot. Bonds1

About 6-bromo-8-methoxy-4,4-dimethyl-2,3-dihydroisoquinolin-1-one

6-bromo-8-methoxy-4,4-dimethyl-2,3-dihydroisoquinolin-1-one (PubChem CID 178067690) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is 6-bromo-8-methoxy-4,4-dimethyl-2,3-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-bromo-8-methoxy-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
PubChem CID178067690
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Name6-bromo-8-methoxy-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
SMILESCOc1cc(Br)cc2c1C(=O)NCC2(C)C
InChIInChI=1S/C12H14BrNO2/c1-12(2)6-14-11(15)10-8(12)4-7(13)5-9(10)16-3/h4-5H,6H2,1-3H3,(H,14,15)
InChIKeyXUVHEFSKHDGVBB-UHFFFAOYSA-N
XLogP2.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 52.48
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-4,4-dimethyl-2,3-dihydroisoquinolin-1-one?
The IUPAC name of 6-bromo-8-methoxy-4,4-dimethyl-2,3-dihydroisoquinolin-1-one (CID 178067690) is 6-bromo-8-methoxy-4,4-dimethyl-2,3-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-bromo-8-methoxy-4,4-dimethyl-2,3-dihydroisoquinolin-1-one?
The canonical SMILES for 6-bromo-8-methoxy-4,4-dimethyl-2,3-dihydroisoquinolin-1-one is COc1cc(Br)cc2c1C(=O)NCC2(C)C.
What is the InChIKey of 6-bromo-8-methoxy-4,4-dimethyl-2,3-dihydroisoquinolin-1-one?
The InChIKey is XUVHEFSKHDGVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-12(2)6-14-11(15)10-8(12)4-7(13)5-9(10)16-3/h4-5H,6H2,1-3H3,(H,14,15).
What are the key properties of 6-bromo-8-methoxy-4,4-dimethyl-2,3-dihydroisoquinolin-1-one?
6-bromo-8-methoxy-4,4-dimethyl-2,3-dihydroisoquinolin-1-one has a molecular weight of 284.15 g/mol, XLogP of 2.48, 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-4,4-dimethyl-2,3-dihydroisoquinolin-1-one is sourced from PubChem (CID 178067690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).