1-(7-bromo-8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C11H11BrClNO — CID 167916696

IUPAC1-(7-bromo-8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCC(=O)N1CCc2ccc(Br)c(Cl)c2C1
InChIInChI=1S/C11H11BrClNO/c1-7(15)14-5-4-8-2-3-10(12)11(13)9(8)6-14/h2-3H,4-6H2,1H3
InChIKeyMYJCXMFHFRXVGY-UHFFFAOYSA-N
MW288.57 g/mol
LogP3.01
Rot. Bonds

About 1-(7-bromo-8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

1-(7-bromo-8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 167916696) has the molecular formula C11H11BrClNO and a molecular weight of 288.57 g/mol. Its IUPAC name is 1-(7-bromo-8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name1-(7-bromo-8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID167916696
Molecular FormulaC11H11BrClNO
Molecular Weight288.57 g/mol
Exact Mass286.97
IUPAC Name1-(7-bromo-8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCC(=O)N1CCc2ccc(Br)c(Cl)c2C1
InChIInChI=1S/C11H11BrClNO/c1-7(15)14-5-4-8-2-3-10(12)11(13)9(8)6-14/h2-3H,4-6H2,1H3
InChIKeyMYJCXMFHFRXVGY-UHFFFAOYSA-N
XLogP3.01
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.57
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(8-chloro-7-methylsulfinyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 23336577
1-(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 58777842
(2R)-1-(7,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropan-1-one
CID 167839462
1-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 16750376
1-(8-chloro-9-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
CID 70563406
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(3-bromo-2-chlorophenyl)methanone
CID 114522724
1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 19375487
2-acetyl-3,4-dihydro-1H-isoquinoline-6-carbaldehyde
CID 53302222
1-(5-amino-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 115023573
8-bromo-6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 175518066
1-(7-methylsulfinyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 23336529
1-(3-bromo-4,5,7,8-tetrahydrothieno[3,4-d]azepin-6-yl)ethanone
CID 82378883

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 1-(7-bromo-8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 167916696) is 1-(7-bromo-8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 1-(7-bromo-8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 1-(7-bromo-8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is CC(=O)N1CCc2ccc(Br)c(Cl)c2C1.
What is the InChIKey of 1-(7-bromo-8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is MYJCXMFHFRXVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClNO/c1-7(15)14-5-4-8-2-3-10(12)11(13)9(8)6-14/h2-3H,4-6H2,1H3.
What are the key properties of 1-(7-bromo-8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
1-(7-bromo-8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 288.57 g/mol, XLogP of 3.01, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 167916696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).