4-[2-(4-bromophenyl)ethoxy]benzene-1,2-dicarbonitrile

C16H11BrN2O — CID 57340732

IUPAC4-[2-(4-bromophenyl)ethoxy]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(OCCc2ccc(Br)cc2)cc1C#N
InChIInChI=1S/C16H11BrN2O/c17-15-4-1-12(2-5-15)7-8-20-16-6-3-13(10-18)14(9-16)11-19/h1-6,9H,7-8H2
InChIKeyRUPYCUXAENPULU-UHFFFAOYSA-N
MW327.18 g/mol
LogP3.81
Rot. Bonds4

About 4-[2-(4-bromophenyl)ethoxy]benzene-1,2-dicarbonitrile

4-[2-(4-bromophenyl)ethoxy]benzene-1,2-dicarbonitrile (PubChem CID 57340732) has the molecular formula C16H11BrN2O and a molecular weight of 327.18 g/mol. Its IUPAC name is 4-[2-(4-bromophenyl)ethoxy]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[2-(4-bromophenyl)ethoxy]benzene-1,2-dicarbonitrile
PubChem CID57340732
Molecular FormulaC16H11BrN2O
Molecular Weight327.18 g/mol
Exact Mass326.01
IUPAC Name4-[2-(4-bromophenyl)ethoxy]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(OCCc2ccc(Br)cc2)cc1C#N
InChIInChI=1S/C16H11BrN2O/c17-15-4-1-12(2-5-15)7-8-20-16-6-3-13(10-18)14(9-16)11-19/h1-6,9H,7-8H2
InChIKeyRUPYCUXAENPULU-UHFFFAOYSA-N
XLogP3.81
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromophenyl)ethoxy]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[2-(4-bromophenyl)ethoxy]benzene-1,2-dicarbonitrile (CID 57340732) is 4-[2-(4-bromophenyl)ethoxy]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[2-(4-bromophenyl)ethoxy]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[2-(4-bromophenyl)ethoxy]benzene-1,2-dicarbonitrile is N#Cc1ccc(OCCc2ccc(Br)cc2)cc1C#N.
What is the InChIKey of 4-[2-(4-bromophenyl)ethoxy]benzene-1,2-dicarbonitrile?
The InChIKey is RUPYCUXAENPULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN2O/c17-15-4-1-12(2-5-15)7-8-20-16-6-3-13(10-18)14(9-16)11-19/h1-6,9H,7-8H2.
What are the key properties of 4-[2-(4-bromophenyl)ethoxy]benzene-1,2-dicarbonitrile?
4-[2-(4-bromophenyl)ethoxy]benzene-1,2-dicarbonitrile has a molecular weight of 327.18 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromophenyl)ethoxy]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 57340732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).