1-(6-bromoisoquinolin-5-yl)ethanone

C11H8BrNO — CID 115046649

IUPAC1-(6-bromoisoquinolin-5-yl)ethanone
SMILESCC(=O)c1c(Br)ccc2cnccc12
InChIInChI=1S/C11H8BrNO/c1-7(14)11-9-4-5-13-6-8(9)2-3-10(11)12/h2-6H,1H3
InChIKeyYTKRJLVPGBUSOS-UHFFFAOYSA-N
MW250.09 g/mol
LogP3.20
Rot. Bonds1

About 1-(6-bromoisoquinolin-5-yl)ethanone

1-(6-bromoisoquinolin-5-yl)ethanone (PubChem CID 115046649) has the molecular formula C11H8BrNO and a molecular weight of 250.09 g/mol. Its IUPAC name is 1-(6-bromoisoquinolin-5-yl)ethanone.

Molecular Properties

Compound Name1-(6-bromoisoquinolin-5-yl)ethanone
PubChem CID115046649
Molecular FormulaC11H8BrNO
Molecular Weight250.09 g/mol
Exact Mass248.98
IUPAC Name1-(6-bromoisoquinolin-5-yl)ethanone
SMILESCC(=O)c1c(Br)ccc2cnccc12
InChIInChI=1S/C11H8BrNO/c1-7(14)11-9-4-5-13-6-8(9)2-3-10(11)12/h2-6H,1H3
InChIKeyYTKRJLVPGBUSOS-UHFFFAOYSA-N
XLogP3.20
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.09
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-methylisoquinoline-5-carbonyl chloride
CID 125452017
6-bromo-5-chloroisoquinoline
CID 58433034
3,8-phenanthroline
CID 13064691
6-chloroisoquinoline-5-carboxylic acid
CID 82574726
6-methoxyisoquinoline-5-carboxamide
CID 82573912
6-bromo-5-nitroisoquinoline
CID 34176644
N-(8-bromoisoquinolin-5-yl)acetamide
CID 18435891
methyl 3-(6-bromoisoquinolin-5-yl)oxycyclobutane-1-carboxylate
CID 168925802
1-(3-bromo-4-pyridinyl)-2-methylprop-2-en-1-one
CID 131048944
(2-bromo-3-methylphenyl)-isoquinolin-5-ylmethanone
CID 107984477
(2,4-dibromophenyl)-isoquinolin-5-ylmethanone
CID 107944438
3-oxo-2H-2,7-naphthyridine-4-carboxylic acid
CID 83829417

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromoisoquinolin-5-yl)ethanone?
The IUPAC name of 1-(6-bromoisoquinolin-5-yl)ethanone (CID 115046649) is 1-(6-bromoisoquinolin-5-yl)ethanone.
What is the SMILES notation for 1-(6-bromoisoquinolin-5-yl)ethanone?
The canonical SMILES for 1-(6-bromoisoquinolin-5-yl)ethanone is CC(=O)c1c(Br)ccc2cnccc12.
What is the InChIKey of 1-(6-bromoisoquinolin-5-yl)ethanone?
The InChIKey is YTKRJLVPGBUSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO/c1-7(14)11-9-4-5-13-6-8(9)2-3-10(11)12/h2-6H,1H3.
What are the key properties of 1-(6-bromoisoquinolin-5-yl)ethanone?
1-(6-bromoisoquinolin-5-yl)ethanone has a molecular weight of 250.09 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromoisoquinolin-5-yl)ethanone is sourced from PubChem (CID 115046649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).