4-[5-bromo-2-(4-bromophenyl)phenoxy]benzene-1,2-dicarbonitrile

C20H10Br2N2O — CID 175184138

IUPAC4-[5-bromo-2-(4-bromophenyl)phenoxy]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(Oc2cc(Br)ccc2-c2ccc(Br)cc2)cc1C#N
InChIInChI=1S/C20H10Br2N2O/c21-16-4-1-13(2-5-16)19-8-6-17(22)10-20(19)25-18-7-3-14(11-23)15(9-18)12-24/h1-10H
InChIKeyUDRUEZVFDLIPGA-UHFFFAOYSA-N
MW454.12 g/mol
LogP6.41
Rot. Bonds3

About 4-[5-bromo-2-(4-bromophenyl)phenoxy]benzene-1,2-dicarbonitrile

4-[5-bromo-2-(4-bromophenyl)phenoxy]benzene-1,2-dicarbonitrile (PubChem CID 175184138) has the molecular formula C20H10Br2N2O and a molecular weight of 454.12 g/mol. Its IUPAC name is 4-[5-bromo-2-(4-bromophenyl)phenoxy]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[5-bromo-2-(4-bromophenyl)phenoxy]benzene-1,2-dicarbonitrile
PubChem CID175184138
Molecular FormulaC20H10Br2N2O
Molecular Weight454.12 g/mol
Exact Mass451.92
IUPAC Name4-[5-bromo-2-(4-bromophenyl)phenoxy]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(Oc2cc(Br)ccc2-c2ccc(Br)cc2)cc1C#N
InChIInChI=1S/C20H10Br2N2O/c21-16-4-1-13(2-5-16)19-8-6-17(22)10-20(19)25-18-7-3-14(11-23)15(9-18)12-24/h1-10H
InChIKeyUDRUEZVFDLIPGA-UHFFFAOYSA-N
XLogP6.41
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.12
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-2-(4-bromophenyl)phenoxy]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[5-bromo-2-(4-bromophenyl)phenoxy]benzene-1,2-dicarbonitrile (CID 175184138) is 4-[5-bromo-2-(4-bromophenyl)phenoxy]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[5-bromo-2-(4-bromophenyl)phenoxy]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[5-bromo-2-(4-bromophenyl)phenoxy]benzene-1,2-dicarbonitrile is N#Cc1ccc(Oc2cc(Br)ccc2-c2ccc(Br)cc2)cc1C#N.
What is the InChIKey of 4-[5-bromo-2-(4-bromophenyl)phenoxy]benzene-1,2-dicarbonitrile?
The InChIKey is UDRUEZVFDLIPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10Br2N2O/c21-16-4-1-13(2-5-16)19-8-6-17(22)10-20(19)25-18-7-3-14(11-23)15(9-18)12-24/h1-10H.
What are the key properties of 4-[5-bromo-2-(4-bromophenyl)phenoxy]benzene-1,2-dicarbonitrile?
4-[5-bromo-2-(4-bromophenyl)phenoxy]benzene-1,2-dicarbonitrile has a molecular weight of 454.12 g/mol, XLogP of 6.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-2-(4-bromophenyl)phenoxy]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 175184138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).