1-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C11H12BrNO — CID 16750376

IUPAC1-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCC(=O)N1CCc2ccc(Br)cc2C1
InChIInChI=1S/C11H12BrNO/c1-8(14)13-5-4-9-2-3-11(12)6-10(9)7-13/h2-3,6H,4-5,7H2,1H3
InChIKeyTVMHENWABNGYNH-UHFFFAOYSA-N
MW254.13 g/mol
LogP2.35
Rot. Bonds

About 1-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

1-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 16750376) has the molecular formula C11H12BrNO and a molecular weight of 254.13 g/mol. Its IUPAC name is 1-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name1-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID16750376
Molecular FormulaC11H12BrNO
Molecular Weight254.13 g/mol
Exact Mass253.01
IUPAC Name1-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCC(=O)N1CCc2ccc(Br)cc2C1
InChIInChI=1S/C11H12BrNO/c1-8(14)13-5-4-9-2-3-11(12)6-10(9)7-13/h2-3,6H,4-5,7H2,1H3
InChIKeyTVMHENWABNGYNH-UHFFFAOYSA-N
XLogP2.35
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.13
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 1-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 16750376) is 1-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 1-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 1-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is CC(=O)N1CCc2ccc(Br)cc2C1.
What is the InChIKey of 1-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is TVMHENWABNGYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO/c1-8(14)13-5-4-9-2-3-11(12)6-10(9)7-13/h2-3,6H,4-5,7H2,1H3.
What are the key properties of 1-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
1-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 254.13 g/mol, XLogP of 2.35, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 16750376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).