3-(8-methoxyisoquinolin-2-ium-2-yl)benzonitrile

C17H13N2O+ — CID 162666086

IUPAC3-(8-methoxyisoquinolin-2-ium-2-yl)benzonitrile
SMILESCOc1cccc2cc[n+](-c3cccc(C#N)c3)cc12
InChIInChI=1S/C17H13N2O/c1-20-17-7-3-5-14-8-9-19(12-16(14)17)15-6-2-4-13(10-15)11-18/h2-10,12H,1H3/q+1
InChIKeyBYAUSYGZMYTHJS-UHFFFAOYSA-N
MW261.30 g/mol
LogP3.00
Rot. Bonds2

About 3-(8-methoxyisoquinolin-2-ium-2-yl)benzonitrile

3-(8-methoxyisoquinolin-2-ium-2-yl)benzonitrile (PubChem CID 162666086) has the molecular formula C17H13N2O+ and a molecular weight of 261.30 g/mol. Its IUPAC name is 3-(8-methoxyisoquinolin-2-ium-2-yl)benzonitrile.

Molecular Properties

Compound Name3-(8-methoxyisoquinolin-2-ium-2-yl)benzonitrile
PubChem CID162666086
Molecular FormulaC17H13N2O+
Molecular Weight261.30 g/mol
Exact Mass261.10
IUPAC Name3-(8-methoxyisoquinolin-2-ium-2-yl)benzonitrile
SMILESCOc1cccc2cc[n+](-c3cccc(C#N)c3)cc12
InChIInChI=1S/C17H13N2O/c1-20-17-7-3-5-14-8-9-19(12-16(14)17)15-6-2-4-13(10-15)11-18/h2-10,12H,1H3/q+1
InChIKeyBYAUSYGZMYTHJS-UHFFFAOYSA-N
XLogP3.00
TPSA36.90 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(8-methoxyisoquinolin-2-ium-2-yl)benzonitrile?
The IUPAC name of 3-(8-methoxyisoquinolin-2-ium-2-yl)benzonitrile (CID 162666086) is 3-(8-methoxyisoquinolin-2-ium-2-yl)benzonitrile.
What is the SMILES notation for 3-(8-methoxyisoquinolin-2-ium-2-yl)benzonitrile?
The canonical SMILES for 3-(8-methoxyisoquinolin-2-ium-2-yl)benzonitrile is COc1cccc2cc[n+](-c3cccc(C#N)c3)cc12.
What is the InChIKey of 3-(8-methoxyisoquinolin-2-ium-2-yl)benzonitrile?
The InChIKey is BYAUSYGZMYTHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N2O/c1-20-17-7-3-5-14-8-9-19(12-16(14)17)15-6-2-4-13(10-15)11-18/h2-10,12H,1H3/q+1.
What are the key properties of 3-(8-methoxyisoquinolin-2-ium-2-yl)benzonitrile?
3-(8-methoxyisoquinolin-2-ium-2-yl)benzonitrile has a molecular weight of 261.30 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-methoxyisoquinolin-2-ium-2-yl)benzonitrile is sourced from PubChem (CID 162666086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).