2-(4-bromo-3-methylphenoxy)-6-chlorobenzonitrile

C14H9BrClNO — CID 83133521

IUPAC2-(4-bromo-3-methylphenoxy)-6-chlorobenzonitrile
SMILESCc1cc(Oc2cccc(Cl)c2C#N)ccc1Br
InChIInChI=1S/C14H9BrClNO/c1-9-7-10(5-6-12(9)15)18-14-4-2-3-13(16)11(14)8-17/h2-7H,1H3
InChIKeyVHXBHPJEOPOQBM-UHFFFAOYSA-N
MW322.59 g/mol
LogP5.07
Rot. Bonds2

About 2-(4-bromo-3-methylphenoxy)-6-chlorobenzonitrile

2-(4-bromo-3-methylphenoxy)-6-chlorobenzonitrile (PubChem CID 83133521) has the molecular formula C14H9BrClNO and a molecular weight of 322.59 g/mol. Its IUPAC name is 2-(4-bromo-3-methylphenoxy)-6-chlorobenzonitrile.

Molecular Properties

Compound Name2-(4-bromo-3-methylphenoxy)-6-chlorobenzonitrile
PubChem CID83133521
Molecular FormulaC14H9BrClNO
Molecular Weight322.59 g/mol
Exact Mass320.96
IUPAC Name2-(4-bromo-3-methylphenoxy)-6-chlorobenzonitrile
SMILESCc1cc(Oc2cccc(Cl)c2C#N)ccc1Br
InChIInChI=1S/C14H9BrClNO/c1-9-7-10(5-6-12(9)15)18-14-4-2-3-13(16)11(14)8-17/h2-7H,1H3
InChIKeyVHXBHPJEOPOQBM-UHFFFAOYSA-N
XLogP5.07
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.59
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-6-[6-(3-chloro-2-cyanophenoxy)naphthalen-2-yl]oxybenzonitrile
CID 58559891
2-chloro-6-(4-iodophenoxy)benzonitrile
CID 60701773
2-chloro-6-(2,4-dibromophenoxy)benzonitrile
CID 60678698
2-chloro-6-(4-propoxyphenoxy)benzonitrile
CID 63512370
2-chloro-6-(2-chlorophenoxy)benzonitrile
CID 60701753
2-chloro-6-[4-(hydroxymethyl)phenoxy]benzonitrile
CID 62495723
5-bromo-2-(4-bromo-3-methylphenoxy)benzonitrile
CID 114891091
2-chloro-6-(2,4,5-trichlorophenoxy)benzonitrile
CID 60677682
4-(4-bromo-3-methylphenoxy)benzene-1,2-dicarbonitrile
CID 173062363
2-bromo-6-naphthalen-2-yloxybenzonitrile
CID 114881557
2-bromo-4-(2-chlorophenoxy)benzonitrile
CID 107276919
4-(3-chloro-2-cyanophenoxy)benzenesulfinic acid
CID 152770514

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methylphenoxy)-6-chlorobenzonitrile?
The IUPAC name of 2-(4-bromo-3-methylphenoxy)-6-chlorobenzonitrile (CID 83133521) is 2-(4-bromo-3-methylphenoxy)-6-chlorobenzonitrile.
What is the SMILES notation for 2-(4-bromo-3-methylphenoxy)-6-chlorobenzonitrile?
The canonical SMILES for 2-(4-bromo-3-methylphenoxy)-6-chlorobenzonitrile is Cc1cc(Oc2cccc(Cl)c2C#N)ccc1Br.
What is the InChIKey of 2-(4-bromo-3-methylphenoxy)-6-chlorobenzonitrile?
The InChIKey is VHXBHPJEOPOQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClNO/c1-9-7-10(5-6-12(9)15)18-14-4-2-3-13(16)11(14)8-17/h2-7H,1H3.
What are the key properties of 2-(4-bromo-3-methylphenoxy)-6-chlorobenzonitrile?
2-(4-bromo-3-methylphenoxy)-6-chlorobenzonitrile has a molecular weight of 322.59 g/mol, XLogP of 5.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methylphenoxy)-6-chlorobenzonitrile is sourced from PubChem (CID 83133521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).