5-bromo-7-methoxyisoquinoline-1-carbonitrile

C11H7BrN2O — CID 125427205

IUPAC5-bromo-7-methoxyisoquinoline-1-carbonitrile
SMILESCOc1cc(Br)c2ccnc(C#N)c2c1
InChIInChI=1S/C11H7BrN2O/c1-15-7-4-9-8(10(12)5-7)2-3-14-11(9)6-13/h2-5H,1H3
InChIKeyTYCLKKULDMVJFJ-UHFFFAOYSA-N
MW263.09 g/mol
LogP2.88
Rot. Bonds1

About 5-bromo-7-methoxyisoquinoline-1-carbonitrile

5-bromo-7-methoxyisoquinoline-1-carbonitrile (PubChem CID 125427205) has the molecular formula C11H7BrN2O and a molecular weight of 263.09 g/mol. Its IUPAC name is 5-bromo-7-methoxyisoquinoline-1-carbonitrile.

Molecular Properties

Compound Name5-bromo-7-methoxyisoquinoline-1-carbonitrile
PubChem CID125427205
Molecular FormulaC11H7BrN2O
Molecular Weight263.09 g/mol
Exact Mass261.97
IUPAC Name5-bromo-7-methoxyisoquinoline-1-carbonitrile
SMILESCOc1cc(Br)c2ccnc(C#N)c2c1
InChIInChI=1S/C11H7BrN2O/c1-15-7-4-9-8(10(12)5-7)2-3-14-11(9)6-13/h2-5H,1H3
InChIKeyTYCLKKULDMVJFJ-UHFFFAOYSA-N
XLogP2.88
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.09
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-methoxyisoquinoline-1-carbonitrile?
The IUPAC name of 5-bromo-7-methoxyisoquinoline-1-carbonitrile (CID 125427205) is 5-bromo-7-methoxyisoquinoline-1-carbonitrile.
What is the SMILES notation for 5-bromo-7-methoxyisoquinoline-1-carbonitrile?
The canonical SMILES for 5-bromo-7-methoxyisoquinoline-1-carbonitrile is COc1cc(Br)c2ccnc(C#N)c2c1.
What is the InChIKey of 5-bromo-7-methoxyisoquinoline-1-carbonitrile?
The InChIKey is TYCLKKULDMVJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrN2O/c1-15-7-4-9-8(10(12)5-7)2-3-14-11(9)6-13/h2-5H,1H3.
What are the key properties of 5-bromo-7-methoxyisoquinoline-1-carbonitrile?
5-bromo-7-methoxyisoquinoline-1-carbonitrile has a molecular weight of 263.09 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-methoxyisoquinoline-1-carbonitrile is sourced from PubChem (CID 125427205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).