[2-bromo-6-(1-oxoisoquinolin-2-yl)phenyl]methyl acetate

C18H14BrNO3 — CID 71036624

IUPAC[2-bromo-6-(1-oxoisoquinolin-2-yl)phenyl]methyl acetate
SMILESCC(=O)OCc1c(Br)cccc1-n1ccc2ccccc2c1=O
InChIInChI=1S/C18H14BrNO3/c1-12(21)23-11-15-16(19)7-4-8-17(15)20-10-9-13-5-2-3-6-14(13)18(20)22/h2-10H,11H2,1H3
InChIKeyOVEVXEWBQWOQBT-UHFFFAOYSA-N
MW372.22 g/mol
LogP3.82
Rot. Bonds3

About [2-bromo-6-(1-oxoisoquinolin-2-yl)phenyl]methyl acetate

[2-bromo-6-(1-oxoisoquinolin-2-yl)phenyl]methyl acetate (PubChem CID 71036624) has the molecular formula C18H14BrNO3 and a molecular weight of 372.22 g/mol. Its IUPAC name is [2-bromo-6-(1-oxoisoquinolin-2-yl)phenyl]methyl acetate.

Molecular Properties

Compound Name[2-bromo-6-(1-oxoisoquinolin-2-yl)phenyl]methyl acetate
PubChem CID71036624
Molecular FormulaC18H14BrNO3
Molecular Weight372.22 g/mol
Exact Mass371.02
IUPAC Name[2-bromo-6-(1-oxoisoquinolin-2-yl)phenyl]methyl acetate
SMILESCC(=O)OCc1c(Br)cccc1-n1ccc2ccccc2c1=O
InChIInChI=1S/C18H14BrNO3/c1-12(21)23-11-15-16(19)7-4-8-17(15)20-10-9-13-5-2-3-6-14(13)18(20)22/h2-10H,11H2,1H3
InChIKeyOVEVXEWBQWOQBT-UHFFFAOYSA-N
XLogP3.82
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-bromo-6-(1-oxoisoquinolin-2-yl)phenyl]methyl acetate?
The IUPAC name of [2-bromo-6-(1-oxoisoquinolin-2-yl)phenyl]methyl acetate (CID 71036624) is [2-bromo-6-(1-oxoisoquinolin-2-yl)phenyl]methyl acetate.
What is the SMILES notation for [2-bromo-6-(1-oxoisoquinolin-2-yl)phenyl]methyl acetate?
The canonical SMILES for [2-bromo-6-(1-oxoisoquinolin-2-yl)phenyl]methyl acetate is CC(=O)OCc1c(Br)cccc1-n1ccc2ccccc2c1=O.
What is the InChIKey of [2-bromo-6-(1-oxoisoquinolin-2-yl)phenyl]methyl acetate?
The InChIKey is OVEVXEWBQWOQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrNO3/c1-12(21)23-11-15-16(19)7-4-8-17(15)20-10-9-13-5-2-3-6-14(13)18(20)22/h2-10H,11H2,1H3.
What are the key properties of [2-bromo-6-(1-oxoisoquinolin-2-yl)phenyl]methyl acetate?
[2-bromo-6-(1-oxoisoquinolin-2-yl)phenyl]methyl acetate has a molecular weight of 372.22 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-6-(1-oxoisoquinolin-2-yl)phenyl]methyl acetate is sourced from PubChem (CID 71036624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).