5-bromo-2-(3,5-dichlorophenoxy)benzonitrile

C13H6BrCl2NO — CID 114891024

IUPAC5-bromo-2-(3,5-dichlorophenoxy)benzonitrile
SMILESN#Cc1cc(Br)ccc1Oc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H6BrCl2NO/c14-9-1-2-13(8(3-9)7-17)18-12-5-10(15)4-11(16)6-12/h1-6H
InChIKeyVZNKRISBCCULOT-UHFFFAOYSA-N
MW343.01 g/mol
LogP5.42
Rot. Bonds2

About 5-bromo-2-(3,5-dichlorophenoxy)benzonitrile

5-bromo-2-(3,5-dichlorophenoxy)benzonitrile (PubChem CID 114891024) has the molecular formula C13H6BrCl2NO and a molecular weight of 343.01 g/mol. Its IUPAC name is 5-bromo-2-(3,5-dichlorophenoxy)benzonitrile.

Molecular Properties

Compound Name5-bromo-2-(3,5-dichlorophenoxy)benzonitrile
PubChem CID114891024
Molecular FormulaC13H6BrCl2NO
Molecular Weight343.01 g/mol
Exact Mass340.90
IUPAC Name5-bromo-2-(3,5-dichlorophenoxy)benzonitrile
SMILESN#Cc1cc(Br)ccc1Oc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H6BrCl2NO/c14-9-1-2-13(8(3-9)7-17)18-12-5-10(15)4-11(16)6-12/h1-6H
InChIKeyVZNKRISBCCULOT-UHFFFAOYSA-N
XLogP5.42
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.01
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-2-(3,5-difluorophenoxy)benzonitrile
CID 114891054
2-(6-bromonaphthalen-2-yl)oxy-5-chlorobenzonitrile
CID 63512034
5-(chloromethyl)-2-(3,5-dichlorophenoxy)benzonitrile
CID 114063689
5-chloro-2-(2,4-dibromophenoxy)benzonitrile
CID 64719976
4-bromo-2-[(5-chloro-3-pyridinyl)oxy]benzonitrile
CID 114902499
4-bromo-2-(3,5-dimethoxyphenoxy)benzonitrile
CID 23431864
2-(3-bromo-5-fluorophenoxy)-5-chlorobenzonitrile
CID 81331684
5-bromo-2-(4-bromo-3-methylphenoxy)benzonitrile
CID 114891091
4-(4-bromo-2-propan-2-ylphenoxy)-2-chlorobenzonitrile
CID 115401793
5-chloro-2-(3-chlorophenoxy)benzonitrile
CID 63512022
5-bromo-2-(2-bromo-4-methoxyphenoxy)benzonitrile
CID 114891095
5-bromo-2-(5-chloro-2-nitrophenoxy)benzonitrile
CID 114891050

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3,5-dichlorophenoxy)benzonitrile?
The IUPAC name of 5-bromo-2-(3,5-dichlorophenoxy)benzonitrile (CID 114891024) is 5-bromo-2-(3,5-dichlorophenoxy)benzonitrile.
What is the SMILES notation for 5-bromo-2-(3,5-dichlorophenoxy)benzonitrile?
The canonical SMILES for 5-bromo-2-(3,5-dichlorophenoxy)benzonitrile is N#Cc1cc(Br)ccc1Oc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 5-bromo-2-(3,5-dichlorophenoxy)benzonitrile?
The InChIKey is VZNKRISBCCULOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrCl2NO/c14-9-1-2-13(8(3-9)7-17)18-12-5-10(15)4-11(16)6-12/h1-6H.
What are the key properties of 5-bromo-2-(3,5-dichlorophenoxy)benzonitrile?
5-bromo-2-(3,5-dichlorophenoxy)benzonitrile has a molecular weight of 343.01 g/mol, XLogP of 5.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3,5-dichlorophenoxy)benzonitrile is sourced from PubChem (CID 114891024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).