2-(4-isoquinolin-8-ylphenyl)acetonitrile

C17H12N2 — CID 155294459

IUPAC2-(4-isoquinolin-8-ylphenyl)acetonitrile
SMILESN#CCc1ccc(-c2cccc3ccncc23)cc1
InChIInChI=1S/C17H12N2/c18-10-8-13-4-6-15(7-5-13)16-3-1-2-14-9-11-19-12-17(14)16/h1-7,9,11-12H,8H2
InChIKeyVIKXCGPZKMDDCE-UHFFFAOYSA-N
MW244.30 g/mol
LogP3.97
Rot. Bonds2

About 2-(4-isoquinolin-8-ylphenyl)acetonitrile

2-(4-isoquinolin-8-ylphenyl)acetonitrile (PubChem CID 155294459) has the molecular formula C17H12N2 and a molecular weight of 244.30 g/mol. Its IUPAC name is 2-(4-isoquinolin-8-ylphenyl)acetonitrile.

Molecular Properties

Compound Name2-(4-isoquinolin-8-ylphenyl)acetonitrile
PubChem CID155294459
Molecular FormulaC17H12N2
Molecular Weight244.30 g/mol
Exact Mass244.10
IUPAC Name2-(4-isoquinolin-8-ylphenyl)acetonitrile
SMILESN#CCc1ccc(-c2cccc3ccncc23)cc1
InChIInChI=1S/C17H12N2/c18-10-8-13-4-6-15(7-5-13)16-3-1-2-14-9-11-19-12-17(14)16/h1-7,9,11-12H,8H2
InChIKeyVIKXCGPZKMDDCE-UHFFFAOYSA-N
XLogP3.97
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-isoquinolin-8-ylphenyl)acetonitrile?
The IUPAC name of 2-(4-isoquinolin-8-ylphenyl)acetonitrile (CID 155294459) is 2-(4-isoquinolin-8-ylphenyl)acetonitrile.
What is the SMILES notation for 2-(4-isoquinolin-8-ylphenyl)acetonitrile?
The canonical SMILES for 2-(4-isoquinolin-8-ylphenyl)acetonitrile is N#CCc1ccc(-c2cccc3ccncc23)cc1.
What is the InChIKey of 2-(4-isoquinolin-8-ylphenyl)acetonitrile?
The InChIKey is VIKXCGPZKMDDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2/c18-10-8-13-4-6-15(7-5-13)16-3-1-2-14-9-11-19-12-17(14)16/h1-7,9,11-12H,8H2.
What are the key properties of 2-(4-isoquinolin-8-ylphenyl)acetonitrile?
2-(4-isoquinolin-8-ylphenyl)acetonitrile has a molecular weight of 244.30 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-isoquinolin-8-ylphenyl)acetonitrile is sourced from PubChem (CID 155294459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).