4-(4-bromophenoxy)benzonitrile

C13H8BrNO — CID 22347396

IUPAC4-(4-bromophenoxy)benzonitrile
SMILESN#Cc1ccc(Oc2ccc(Br)cc2)cc1
InChIInChI=1S/C13H8BrNO/c14-11-3-7-13(8-4-11)16-12-5-1-10(9-15)2-6-12/h1-8H
InChIKeyRXRIGCPVWWYVQV-UHFFFAOYSA-N
MW274.12 g/mol
LogP4.11
Rot. Bonds2

About 4-(4-bromophenoxy)benzonitrile

4-(4-bromophenoxy)benzonitrile (PubChem CID 22347396) has the molecular formula C13H8BrNO and a molecular weight of 274.12 g/mol. Its IUPAC name is 4-(4-bromophenoxy)benzonitrile.

Molecular Properties

Compound Name4-(4-bromophenoxy)benzonitrile
PubChem CID22347396
Molecular FormulaC13H8BrNO
Molecular Weight274.12 g/mol
Exact Mass272.98
IUPAC Name4-(4-bromophenoxy)benzonitrile
SMILESN#Cc1ccc(Oc2ccc(Br)cc2)cc1
InChIInChI=1S/C13H8BrNO/c14-11-3-7-13(8-4-11)16-12-5-1-10(9-15)2-6-12/h1-8H
InChIKeyRXRIGCPVWWYVQV-UHFFFAOYSA-N
XLogP4.11
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.12
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenoxy)benzonitrile?
The IUPAC name of 4-(4-bromophenoxy)benzonitrile (CID 22347396) is 4-(4-bromophenoxy)benzonitrile.
What is the SMILES notation for 4-(4-bromophenoxy)benzonitrile?
The canonical SMILES for 4-(4-bromophenoxy)benzonitrile is N#Cc1ccc(Oc2ccc(Br)cc2)cc1.
What is the InChIKey of 4-(4-bromophenoxy)benzonitrile?
The InChIKey is RXRIGCPVWWYVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrNO/c14-11-3-7-13(8-4-11)16-12-5-1-10(9-15)2-6-12/h1-8H.
What are the key properties of 4-(4-bromophenoxy)benzonitrile?
4-(4-bromophenoxy)benzonitrile has a molecular weight of 274.12 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenoxy)benzonitrile is sourced from PubChem (CID 22347396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).