4-(4-bromophenoxy)benzene-1,2-dicarbonitrile

C14H7BrN2O — CID 1396778

IUPAC4-(4-bromophenoxy)benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(Oc2ccc(Br)cc2)cc1C#N
InChIInChI=1S/C14H7BrN2O/c15-12-2-5-13(6-3-12)18-14-4-1-10(8-16)11(7-14)9-17/h1-7H
InChIKeyZHWODKAGCZSVQP-UHFFFAOYSA-N
MW299.13 g/mol
LogP3.98
Rot. Bonds2

About 4-(4-bromophenoxy)benzene-1,2-dicarbonitrile

4-(4-bromophenoxy)benzene-1,2-dicarbonitrile (PubChem CID 1396778) has the molecular formula C14H7BrN2O and a molecular weight of 299.13 g/mol. Its IUPAC name is 4-(4-bromophenoxy)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(4-bromophenoxy)benzene-1,2-dicarbonitrile
PubChem CID1396778
Molecular FormulaC14H7BrN2O
Molecular Weight299.13 g/mol
Exact Mass297.97
IUPAC Name4-(4-bromophenoxy)benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(Oc2ccc(Br)cc2)cc1C#N
InChIInChI=1S/C14H7BrN2O/c15-12-2-5-13(6-3-12)18-14-4-1-10(8-16)11(7-14)9-17/h1-7H
InChIKeyZHWODKAGCZSVQP-UHFFFAOYSA-N
XLogP3.98
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.13
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenoxy)benzene-1,2-dicarbonitrile?
The IUPAC name of 4-(4-bromophenoxy)benzene-1,2-dicarbonitrile (CID 1396778) is 4-(4-bromophenoxy)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(4-bromophenoxy)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(4-bromophenoxy)benzene-1,2-dicarbonitrile is N#Cc1ccc(Oc2ccc(Br)cc2)cc1C#N.
What is the InChIKey of 4-(4-bromophenoxy)benzene-1,2-dicarbonitrile?
The InChIKey is ZHWODKAGCZSVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrN2O/c15-12-2-5-13(6-3-12)18-14-4-1-10(8-16)11(7-14)9-17/h1-7H.
What are the key properties of 4-(4-bromophenoxy)benzene-1,2-dicarbonitrile?
4-(4-bromophenoxy)benzene-1,2-dicarbonitrile has a molecular weight of 299.13 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenoxy)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 1396778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).