4-[2-(4-bromophenyl)ethoxy]benzonitrile

C15H12BrNO — CID 57340733

IUPAC4-[2-(4-bromophenyl)ethoxy]benzonitrile
SMILESN#Cc1ccc(OCCc2ccc(Br)cc2)cc1
InChIInChI=1S/C15H12BrNO/c16-14-5-1-12(2-6-14)9-10-18-15-7-3-13(11-17)4-8-15/h1-8H,9-10H2
InChIKeyULAFQYNJEZFXFE-UHFFFAOYSA-N
MW302.17 g/mol
LogP3.94
Rot. Bonds4

About 4-[2-(4-bromophenyl)ethoxy]benzonitrile

4-[2-(4-bromophenyl)ethoxy]benzonitrile (PubChem CID 57340733) has the molecular formula C15H12BrNO and a molecular weight of 302.17 g/mol. Its IUPAC name is 4-[2-(4-bromophenyl)ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-(4-bromophenyl)ethoxy]benzonitrile
PubChem CID57340733
Molecular FormulaC15H12BrNO
Molecular Weight302.17 g/mol
Exact Mass301.01
IUPAC Name4-[2-(4-bromophenyl)ethoxy]benzonitrile
SMILESN#Cc1ccc(OCCc2ccc(Br)cc2)cc1
InChIInChI=1S/C15H12BrNO/c16-14-5-1-12(2-6-14)9-10-18-15-7-3-13(11-17)4-8-15/h1-8H,9-10H2
InChIKeyULAFQYNJEZFXFE-UHFFFAOYSA-N
XLogP3.94
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromophenyl)ethoxy]benzonitrile?
The IUPAC name of 4-[2-(4-bromophenyl)ethoxy]benzonitrile (CID 57340733) is 4-[2-(4-bromophenyl)ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-(4-bromophenyl)ethoxy]benzonitrile?
The canonical SMILES for 4-[2-(4-bromophenyl)ethoxy]benzonitrile is N#Cc1ccc(OCCc2ccc(Br)cc2)cc1.
What is the InChIKey of 4-[2-(4-bromophenyl)ethoxy]benzonitrile?
The InChIKey is ULAFQYNJEZFXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO/c16-14-5-1-12(2-6-14)9-10-18-15-7-3-13(11-17)4-8-15/h1-8H,9-10H2.
What are the key properties of 4-[2-(4-bromophenyl)ethoxy]benzonitrile?
4-[2-(4-bromophenyl)ethoxy]benzonitrile has a molecular weight of 302.17 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromophenyl)ethoxy]benzonitrile is sourced from PubChem (CID 57340733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).