1-(6-bromo-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C12H14BrNO — CID 139366040

IUPAC1-(6-bromo-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCC(=O)N1CCc2cc(Br)ccc2C1C
InChIInChI=1S/C12H14BrNO/c1-8-12-4-3-11(13)7-10(12)5-6-14(8)9(2)15/h3-4,7-8H,5-6H2,1-2H3
InChIKeyCKSOCTOIUHYKKK-UHFFFAOYSA-N
MW268.15 g/mol
LogP2.91
Rot. Bonds

About 1-(6-bromo-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

1-(6-bromo-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 139366040) has the molecular formula C12H14BrNO and a molecular weight of 268.15 g/mol. Its IUPAC name is 1-(6-bromo-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name1-(6-bromo-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID139366040
Molecular FormulaC12H14BrNO
Molecular Weight268.15 g/mol
Exact Mass267.03
IUPAC Name1-(6-bromo-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCC(=O)N1CCc2cc(Br)ccc2C1C
InChIInChI=1S/C12H14BrNO/c1-8-12-4-3-11(13)7-10(12)5-6-14(8)9(2)15/h3-4,7-8H,5-6H2,1-2H3
InChIKeyCKSOCTOIUHYKKK-UHFFFAOYSA-N
XLogP2.91
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.15
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 1-(6-bromo-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 139366040) is 1-(6-bromo-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 1-(6-bromo-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 1-(6-bromo-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is CC(=O)N1CCc2cc(Br)ccc2C1C.
What is the InChIKey of 1-(6-bromo-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is CKSOCTOIUHYKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO/c1-8-12-4-3-11(13)7-10(12)5-6-14(8)9(2)15/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of 1-(6-bromo-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
1-(6-bromo-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 268.15 g/mol, XLogP of 2.91, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 139366040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).