4-phenylbenzonitrile

C13H9N — CID 18021

IUPAC4-phenylbenzonitrile
SMILESN#Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C13H9N/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H
InChIKeyBPMBNLJJRKCCRT-UHFFFAOYSA-N
MW179.22 g/mol
LogP3.23
Rot. Bonds1

About 4-phenylbenzonitrile

4-phenylbenzonitrile (PubChem CID 18021) has the molecular formula C13H9N and a molecular weight of 179.22 g/mol. Its IUPAC name is 4-phenylbenzonitrile.

Molecular Properties

Compound Name4-phenylbenzonitrile
PubChem CID18021
Molecular FormulaC13H9N
Molecular Weight179.22 g/mol
Exact Mass179.07
IUPAC Name4-phenylbenzonitrile
SMILESN#Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C13H9N/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H
InChIKeyBPMBNLJJRKCCRT-UHFFFAOYSA-N
XLogP3.23
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-phenylbenzonitrile?
The IUPAC name of 4-phenylbenzonitrile (CID 18021) is 4-phenylbenzonitrile.
What is the SMILES notation for 4-phenylbenzonitrile?
The canonical SMILES for 4-phenylbenzonitrile is N#Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 4-phenylbenzonitrile?
The InChIKey is BPMBNLJJRKCCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H.
What are the key properties of 4-phenylbenzonitrile?
4-phenylbenzonitrile has a molecular weight of 179.22 g/mol, XLogP of 3.23, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylbenzonitrile is sourced from PubChem (CID 18021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).