2-bromo-4-[3-(4-cyanophenyl)phenyl]benzonitrile

C20H11BrN2 — CID 142732591

IUPAC2-bromo-4-[3-(4-cyanophenyl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cccc(-c3ccc(C#N)c(Br)c3)c2)cc1
InChIInChI=1S/C20H11BrN2/c21-20-11-18(8-9-19(20)13-23)17-3-1-2-16(10-17)15-6-4-14(12-22)5-7-15/h1-11H
InChIKeyXKUBHBKDDUBMCQ-UHFFFAOYSA-N
MW359.23 g/mol
LogP5.53
Rot. Bonds2

About 2-bromo-4-[3-(4-cyanophenyl)phenyl]benzonitrile

2-bromo-4-[3-(4-cyanophenyl)phenyl]benzonitrile (PubChem CID 142732591) has the molecular formula C20H11BrN2 and a molecular weight of 359.23 g/mol. Its IUPAC name is 2-bromo-4-[3-(4-cyanophenyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2-bromo-4-[3-(4-cyanophenyl)phenyl]benzonitrile
PubChem CID142732591
Molecular FormulaC20H11BrN2
Molecular Weight359.23 g/mol
Exact Mass358.01
IUPAC Name2-bromo-4-[3-(4-cyanophenyl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cccc(-c3ccc(C#N)c(Br)c3)c2)cc1
InChIInChI=1S/C20H11BrN2/c21-20-11-18(8-9-19(20)13-23)17-3-1-2-16(10-17)15-6-4-14(12-22)5-7-15/h1-11H
InChIKeyXKUBHBKDDUBMCQ-UHFFFAOYSA-N
XLogP5.53
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.23
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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4-[4-[4-(3,4-dicyanophenyl)phenyl]phenyl]benzene-1,2-dicarbonitrile
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4-[3-(2-chloro-6-phenylpyrimidin-4-yl)phenyl]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[3-(4-cyanophenyl)phenyl]benzonitrile?
The IUPAC name of 2-bromo-4-[3-(4-cyanophenyl)phenyl]benzonitrile (CID 142732591) is 2-bromo-4-[3-(4-cyanophenyl)phenyl]benzonitrile.
What is the SMILES notation for 2-bromo-4-[3-(4-cyanophenyl)phenyl]benzonitrile?
The canonical SMILES for 2-bromo-4-[3-(4-cyanophenyl)phenyl]benzonitrile is N#Cc1ccc(-c2cccc(-c3ccc(C#N)c(Br)c3)c2)cc1.
What is the InChIKey of 2-bromo-4-[3-(4-cyanophenyl)phenyl]benzonitrile?
The InChIKey is XKUBHBKDDUBMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11BrN2/c21-20-11-18(8-9-19(20)13-23)17-3-1-2-16(10-17)15-6-4-14(12-22)5-7-15/h1-11H.
What are the key properties of 2-bromo-4-[3-(4-cyanophenyl)phenyl]benzonitrile?
2-bromo-4-[3-(4-cyanophenyl)phenyl]benzonitrile has a molecular weight of 359.23 g/mol, XLogP of 5.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[3-(4-cyanophenyl)phenyl]benzonitrile is sourced from PubChem (CID 142732591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).