[1-(4-bromophenyl)isoquinolin-5-yl]methyl acetate

C18H14BrNO2 — CID 20533915

IUPAC[1-(4-bromophenyl)isoquinolin-5-yl]methyl acetate
SMILESCC(=O)OCc1cccc2c(-c3ccc(Br)cc3)nccc12
InChIInChI=1S/C18H14BrNO2/c1-12(21)22-11-14-3-2-4-17-16(14)9-10-20-18(17)13-5-7-15(19)8-6-13/h2-10H,11H2,1H3
InChIKeyJSAXDUJDGBKJBE-UHFFFAOYSA-N
MW356.22 g/mol
LogP4.73
Rot. Bonds3

About [1-(4-bromophenyl)isoquinolin-5-yl]methyl acetate

[1-(4-bromophenyl)isoquinolin-5-yl]methyl acetate (PubChem CID 20533915) has the molecular formula C18H14BrNO2 and a molecular weight of 356.22 g/mol. Its IUPAC name is [1-(4-bromophenyl)isoquinolin-5-yl]methyl acetate.

Molecular Properties

Compound Name[1-(4-bromophenyl)isoquinolin-5-yl]methyl acetate
PubChem CID20533915
Molecular FormulaC18H14BrNO2
Molecular Weight356.22 g/mol
Exact Mass355.02
IUPAC Name[1-(4-bromophenyl)isoquinolin-5-yl]methyl acetate
SMILESCC(=O)OCc1cccc2c(-c3ccc(Br)cc3)nccc12
InChIInChI=1S/C18H14BrNO2/c1-12(21)22-11-14-3-2-4-17-16(14)9-10-20-18(17)13-5-7-15(19)8-6-13/h2-10H,11H2,1H3
InChIKeyJSAXDUJDGBKJBE-UHFFFAOYSA-N
XLogP4.73
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(4-bromophenyl)isoquinolin-5-yl]methyl acetate?
The IUPAC name of [1-(4-bromophenyl)isoquinolin-5-yl]methyl acetate (CID 20533915) is [1-(4-bromophenyl)isoquinolin-5-yl]methyl acetate.
What is the SMILES notation for [1-(4-bromophenyl)isoquinolin-5-yl]methyl acetate?
The canonical SMILES for [1-(4-bromophenyl)isoquinolin-5-yl]methyl acetate is CC(=O)OCc1cccc2c(-c3ccc(Br)cc3)nccc12.
What is the InChIKey of [1-(4-bromophenyl)isoquinolin-5-yl]methyl acetate?
The InChIKey is JSAXDUJDGBKJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrNO2/c1-12(21)22-11-14-3-2-4-17-16(14)9-10-20-18(17)13-5-7-15(19)8-6-13/h2-10H,11H2,1H3.
What are the key properties of [1-(4-bromophenyl)isoquinolin-5-yl]methyl acetate?
[1-(4-bromophenyl)isoquinolin-5-yl]methyl acetate has a molecular weight of 356.22 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromophenyl)isoquinolin-5-yl]methyl acetate is sourced from PubChem (CID 20533915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).