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

C15H9BrN2O — CID 57340731

IUPAC4-[(4-bromophenyl)methoxy]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(OCc2ccc(Br)cc2)cc1C#N
InChIInChI=1S/C15H9BrN2O/c16-14-4-1-11(2-5-14)10-19-15-6-3-12(8-17)13(7-15)9-18/h1-7H,10H2
InChIKeyUNQDLDFRWGNDLC-UHFFFAOYSA-N
MW313.15 g/mol
LogP3.77
Rot. Bonds3

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

4-[(4-bromophenyl)methoxy]benzene-1,2-dicarbonitrile (PubChem CID 57340731) has the molecular formula C15H9BrN2O and a molecular weight of 313.15 g/mol. Its IUPAC name is 4-[(4-bromophenyl)methoxy]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[(4-bromophenyl)methoxy]benzene-1,2-dicarbonitrile
PubChem CID57340731
Molecular FormulaC15H9BrN2O
Molecular Weight313.15 g/mol
Exact Mass311.99
IUPAC Name4-[(4-bromophenyl)methoxy]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(OCc2ccc(Br)cc2)cc1C#N
InChIInChI=1S/C15H9BrN2O/c16-14-4-1-11(2-5-14)10-19-15-6-3-12(8-17)13(7-15)9-18/h1-7H,10H2
InChIKeyUNQDLDFRWGNDLC-UHFFFAOYSA-N
XLogP3.77
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)methoxy]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[(4-bromophenyl)methoxy]benzene-1,2-dicarbonitrile (CID 57340731) is 4-[(4-bromophenyl)methoxy]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[(4-bromophenyl)methoxy]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[(4-bromophenyl)methoxy]benzene-1,2-dicarbonitrile is N#Cc1ccc(OCc2ccc(Br)cc2)cc1C#N.
What is the InChIKey of 4-[(4-bromophenyl)methoxy]benzene-1,2-dicarbonitrile?
The InChIKey is UNQDLDFRWGNDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrN2O/c16-14-4-1-11(2-5-14)10-19-15-6-3-12(8-17)13(7-15)9-18/h1-7H,10H2.
What are the key properties of 4-[(4-bromophenyl)methoxy]benzene-1,2-dicarbonitrile?
4-[(4-bromophenyl)methoxy]benzene-1,2-dicarbonitrile has a molecular weight of 313.15 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)methoxy]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 57340731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).