4-pyridin-4-ylbenzonitrile

C12H8N2 — CID 4184629

IUPAC4-pyridin-4-ylbenzonitrile
SMILESN#Cc1ccc(-c2ccncc2)cc1
InChIInChI=1S/C12H8N2/c13-9-10-1-3-11(4-2-10)12-5-7-14-8-6-12/h1-8H
InChIKeyFAEOEJIIPHVFLT-UHFFFAOYSA-N
MW180.21 g/mol
LogP2.62
Rot. Bonds1

About 4-pyridin-4-ylbenzonitrile

4-pyridin-4-ylbenzonitrile (PubChem CID 4184629) has the molecular formula C12H8N2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 4-pyridin-4-ylbenzonitrile.

Molecular Properties

Compound Name4-pyridin-4-ylbenzonitrile
PubChem CID4184629
Molecular FormulaC12H8N2
Molecular Weight180.21 g/mol
Exact Mass180.07
IUPAC Name4-pyridin-4-ylbenzonitrile
SMILESN#Cc1ccc(-c2ccncc2)cc1
InChIInChI=1S/C12H8N2/c13-9-10-1-3-11(4-2-10)12-5-7-14-8-6-12/h1-8H
InChIKeyFAEOEJIIPHVFLT-UHFFFAOYSA-N
XLogP2.62
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-pyridin-4-ylbenzonitrile?
The IUPAC name of 4-pyridin-4-ylbenzonitrile (CID 4184629) is 4-pyridin-4-ylbenzonitrile.
What is the SMILES notation for 4-pyridin-4-ylbenzonitrile?
The canonical SMILES for 4-pyridin-4-ylbenzonitrile is N#Cc1ccc(-c2ccncc2)cc1.
What is the InChIKey of 4-pyridin-4-ylbenzonitrile?
The InChIKey is FAEOEJIIPHVFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2/c13-9-10-1-3-11(4-2-10)12-5-7-14-8-6-12/h1-8H.
What are the key properties of 4-pyridin-4-ylbenzonitrile?
4-pyridin-4-ylbenzonitrile has a molecular weight of 180.21 g/mol, XLogP of 2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-4-ylbenzonitrile is sourced from PubChem (CID 4184629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).