4-[(3-bromophenyl)methoxy]-3,5-dichlorobenzonitrile

C14H8BrCl2NO — CID 91683303

IUPAC4-[(3-bromophenyl)methoxy]-3,5-dichlorobenzonitrile
SMILESN#Cc1cc(Cl)c(OCc2cccc(Br)c2)c(Cl)c1
InChIInChI=1S/C14H8BrCl2NO/c15-11-3-1-2-9(4-11)8-19-14-12(16)5-10(7-18)6-13(14)17/h1-6H,8H2
InChIKeyLSWFXFOVIFSNAM-UHFFFAOYSA-N
MW357.03 g/mol
LogP5.21
Rot. Bonds3

About 4-[(3-bromophenyl)methoxy]-3,5-dichlorobenzonitrile

4-[(3-bromophenyl)methoxy]-3,5-dichlorobenzonitrile (PubChem CID 91683303) has the molecular formula C14H8BrCl2NO and a molecular weight of 357.03 g/mol. Its IUPAC name is 4-[(3-bromophenyl)methoxy]-3,5-dichlorobenzonitrile.

Molecular Properties

Compound Name4-[(3-bromophenyl)methoxy]-3,5-dichlorobenzonitrile
PubChem CID91683303
Molecular FormulaC14H8BrCl2NO
Molecular Weight357.03 g/mol
Exact Mass354.92
IUPAC Name4-[(3-bromophenyl)methoxy]-3,5-dichlorobenzonitrile
SMILESN#Cc1cc(Cl)c(OCc2cccc(Br)c2)c(Cl)c1
InChIInChI=1S/C14H8BrCl2NO/c15-11-3-1-2-9(4-11)8-19-14-12(16)5-10(7-18)6-13(14)17/h1-6H,8H2
InChIKeyLSWFXFOVIFSNAM-UHFFFAOYSA-N
XLogP5.21
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.03
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromophenyl)methoxy]-3,5-dichlorobenzonitrile?
The IUPAC name of 4-[(3-bromophenyl)methoxy]-3,5-dichlorobenzonitrile (CID 91683303) is 4-[(3-bromophenyl)methoxy]-3,5-dichlorobenzonitrile.
What is the SMILES notation for 4-[(3-bromophenyl)methoxy]-3,5-dichlorobenzonitrile?
The canonical SMILES for 4-[(3-bromophenyl)methoxy]-3,5-dichlorobenzonitrile is N#Cc1cc(Cl)c(OCc2cccc(Br)c2)c(Cl)c1.
What is the InChIKey of 4-[(3-bromophenyl)methoxy]-3,5-dichlorobenzonitrile?
The InChIKey is LSWFXFOVIFSNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrCl2NO/c15-11-3-1-2-9(4-11)8-19-14-12(16)5-10(7-18)6-13(14)17/h1-6H,8H2.
What are the key properties of 4-[(3-bromophenyl)methoxy]-3,5-dichlorobenzonitrile?
4-[(3-bromophenyl)methoxy]-3,5-dichlorobenzonitrile has a molecular weight of 357.03 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromophenyl)methoxy]-3,5-dichlorobenzonitrile is sourced from PubChem (CID 91683303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).