4-bromo-2-ethyl-6,7-dimethoxyisoquinolin-1-one

C13H14BrNO3 — CID 68853897

IUPAC4-bromo-2-ethyl-6,7-dimethoxyisoquinolin-1-one
SMILESCCn1cc(Br)c2cc(OC)c(OC)cc2c1=O
InChIInChI=1S/C13H14BrNO3/c1-4-15-7-10(14)8-5-11(17-2)12(18-3)6-9(8)13(15)16/h5-7H,4H2,1-3H3
InChIKeyZFHYGEOTZJSIDR-UHFFFAOYSA-N
MW312.16 g/mol
LogP2.80
Rot. Bonds3

About 4-bromo-2-ethyl-6,7-dimethoxyisoquinolin-1-one

4-bromo-2-ethyl-6,7-dimethoxyisoquinolin-1-one (PubChem CID 68853897) has the molecular formula C13H14BrNO3 and a molecular weight of 312.16 g/mol. Its IUPAC name is 4-bromo-2-ethyl-6,7-dimethoxyisoquinolin-1-one.

Molecular Properties

Compound Name4-bromo-2-ethyl-6,7-dimethoxyisoquinolin-1-one
PubChem CID68853897
Molecular FormulaC13H14BrNO3
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Name4-bromo-2-ethyl-6,7-dimethoxyisoquinolin-1-one
SMILESCCn1cc(Br)c2cc(OC)c(OC)cc2c1=O
InChIInChI=1S/C13H14BrNO3/c1-4-15-7-10(14)8-5-11(17-2)12(18-3)6-9(8)13(15)16/h5-7H,4H2,1-3H3
InChIKeyZFHYGEOTZJSIDR-UHFFFAOYSA-N
XLogP2.80
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-ethyl-6,7-dimethoxyisoquinolin-1-one?
The IUPAC name of 4-bromo-2-ethyl-6,7-dimethoxyisoquinolin-1-one (CID 68853897) is 4-bromo-2-ethyl-6,7-dimethoxyisoquinolin-1-one.
What is the SMILES notation for 4-bromo-2-ethyl-6,7-dimethoxyisoquinolin-1-one?
The canonical SMILES for 4-bromo-2-ethyl-6,7-dimethoxyisoquinolin-1-one is CCn1cc(Br)c2cc(OC)c(OC)cc2c1=O.
What is the InChIKey of 4-bromo-2-ethyl-6,7-dimethoxyisoquinolin-1-one?
The InChIKey is ZFHYGEOTZJSIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO3/c1-4-15-7-10(14)8-5-11(17-2)12(18-3)6-9(8)13(15)16/h5-7H,4H2,1-3H3.
What are the key properties of 4-bromo-2-ethyl-6,7-dimethoxyisoquinolin-1-one?
4-bromo-2-ethyl-6,7-dimethoxyisoquinolin-1-one has a molecular weight of 312.16 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-ethyl-6,7-dimethoxyisoquinolin-1-one is sourced from PubChem (CID 68853897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).