5-bromo-1,3-dimethoxyisoquinoline

C11H10BrNO2 — CID 67310160

IUPAC5-bromo-1,3-dimethoxyisoquinoline
SMILESCOc1cc2c(Br)cccc2c(OC)n1
InChIInChI=1S/C11H10BrNO2/c1-14-10-6-8-7(11(13-10)15-2)4-3-5-9(8)12/h3-6H,1-2H3
InChIKeyAVIFKBXVWZIXIP-UHFFFAOYSA-N
MW268.11 g/mol
LogP3.01
Rot. Bonds2

About 5-bromo-1,3-dimethoxyisoquinoline

5-bromo-1,3-dimethoxyisoquinoline (PubChem CID 67310160) has the molecular formula C11H10BrNO2 and a molecular weight of 268.11 g/mol. Its IUPAC name is 5-bromo-1,3-dimethoxyisoquinoline.

Molecular Properties

Compound Name5-bromo-1,3-dimethoxyisoquinoline
PubChem CID67310160
Molecular FormulaC11H10BrNO2
Molecular Weight268.11 g/mol
Exact Mass266.99
IUPAC Name5-bromo-1,3-dimethoxyisoquinoline
SMILESCOc1cc2c(Br)cccc2c(OC)n1
InChIInChI=1S/C11H10BrNO2/c1-14-10-6-8-7(11(13-10)15-2)4-3-5-9(8)12/h3-6H,1-2H3
InChIKeyAVIFKBXVWZIXIP-UHFFFAOYSA-N
XLogP3.01
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.11
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,3-dimethoxyisoquinoline?
The IUPAC name of 5-bromo-1,3-dimethoxyisoquinoline (CID 67310160) is 5-bromo-1,3-dimethoxyisoquinoline.
What is the SMILES notation for 5-bromo-1,3-dimethoxyisoquinoline?
The canonical SMILES for 5-bromo-1,3-dimethoxyisoquinoline is COc1cc2c(Br)cccc2c(OC)n1.
What is the InChIKey of 5-bromo-1,3-dimethoxyisoquinoline?
The InChIKey is AVIFKBXVWZIXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO2/c1-14-10-6-8-7(11(13-10)15-2)4-3-5-9(8)12/h3-6H,1-2H3.
What are the key properties of 5-bromo-1,3-dimethoxyisoquinoline?
5-bromo-1,3-dimethoxyisoquinoline has a molecular weight of 268.11 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1,3-dimethoxyisoquinoline is sourced from PubChem (CID 67310160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).