1-(4-bromophenyl)-2-(1H-isoquinolin-2-yl)ethanone

C17H14BrNO — CID 71367028

IUPAC1-(4-bromophenyl)-2-(1H-isoquinolin-2-yl)ethanone
SMILESO=C(CN1C=Cc2ccccc2C1)c1ccc(Br)cc1
InChIInChI=1S/C17H14BrNO/c18-16-7-5-14(6-8-16)17(20)12-19-10-9-13-3-1-2-4-15(13)11-19/h1-10H,11-12H2
InChIKeyHBSXQOOQKJFCGH-UHFFFAOYSA-N
MW328.21 g/mol
LogP4.12
Rot. Bonds3

About 1-(4-bromophenyl)-2-(1H-isoquinolin-2-yl)ethanone

1-(4-bromophenyl)-2-(1H-isoquinolin-2-yl)ethanone (PubChem CID 71367028) has the molecular formula C17H14BrNO and a molecular weight of 328.21 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(1H-isoquinolin-2-yl)ethanone
PubChem CID71367028
Molecular FormulaC17H14BrNO
Molecular Weight328.21 g/mol
Exact Mass327.03
IUPAC Name1-(4-bromophenyl)-2-(1H-isoquinolin-2-yl)ethanone
SMILESO=C(CN1C=Cc2ccccc2C1)c1ccc(Br)cc1
InChIInChI=1S/C17H14BrNO/c18-16-7-5-14(6-8-16)17(20)12-19-10-9-13-3-1-2-4-15(13)11-19/h1-10H,11-12H2
InChIKeyHBSXQOOQKJFCGH-UHFFFAOYSA-N
XLogP4.12
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-chlorophenyl)-3-(1H-isoquinolin-2-yl)propan-1-one
CID 173452235
2-tetradecyl-1H-isoquinoline
CID 67229467
2-[2-(1,3-dioxan-2-yl)ethyl]-1H-isoquinoline
CID 70405025
4-[2-(4-bromophenyl)-2-oxoethyl]-1,3-dihydroquinoxalin-2-one
CID 60679864
1-(4-bromophenyl)-2-([1,2,4]triazolo[1,5-a]benzimidazol-4-yl)ethanone
CID 1206143
N'-benzoyl-1H-isoquinoline-2-carbohydrazide
CID 54109174
1-(3-bromophenyl)-2-(1,3-dihydroisoindol-2-yl)ethanone
CID 55049854
2-(oxolan-2-ylmethyl)-1H-isoquinoline
CID 70984643
1-(4-bromophenyl)-2-[2-(3-hydroxypropylimino)-3-methylbenzimidazol-1-yl]ethanone
CID 58986051
2-(4,4,4-trifluorobutyl)-1H-isoquinoline
CID 70405609
1-(4-bromophenyl)-2-morpholin-4-ylethanone;hydrochloride
CID 24747690
1-(4-methylphenyl)-2-[3-[2-(4-methylphenyl)-2-oxoethyl]-2H-imidazol-1-yl]ethanone;hydrobromide
CID 173199117

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-(1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 1-(4-bromophenyl)-2-(1H-isoquinolin-2-yl)ethanone (CID 71367028) is 1-(4-bromophenyl)-2-(1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-(1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-(1H-isoquinolin-2-yl)ethanone is O=C(CN1C=Cc2ccccc2C1)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-(1H-isoquinolin-2-yl)ethanone?
The InChIKey is HBSXQOOQKJFCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO/c18-16-7-5-14(6-8-16)17(20)12-19-10-9-13-3-1-2-4-15(13)11-19/h1-10H,11-12H2.
What are the key properties of 1-(4-bromophenyl)-2-(1H-isoquinolin-2-yl)ethanone?
1-(4-bromophenyl)-2-(1H-isoquinolin-2-yl)ethanone has a molecular weight of 328.21 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-(1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 71367028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).