5-bromo-2-(4-bromo-3-methylphenoxy)benzonitrile

C14H9Br2NO — CID 114891091

IUPAC5-bromo-2-(4-bromo-3-methylphenoxy)benzonitrile
SMILESCc1cc(Oc2ccc(Br)cc2C#N)ccc1Br
InChIInChI=1S/C14H9Br2NO/c1-9-6-12(3-4-13(9)16)18-14-5-2-11(15)7-10(14)8-17/h2-7H,1H3
InChIKeyXPWCQLNFDXHFLF-UHFFFAOYSA-N
MW367.04 g/mol
LogP5.18
Rot. Bonds2

About 5-bromo-2-(4-bromo-3-methylphenoxy)benzonitrile

5-bromo-2-(4-bromo-3-methylphenoxy)benzonitrile (PubChem CID 114891091) has the molecular formula C14H9Br2NO and a molecular weight of 367.04 g/mol. Its IUPAC name is 5-bromo-2-(4-bromo-3-methylphenoxy)benzonitrile.

Molecular Properties

Compound Name5-bromo-2-(4-bromo-3-methylphenoxy)benzonitrile
PubChem CID114891091
Molecular FormulaC14H9Br2NO
Molecular Weight367.04 g/mol
Exact Mass364.91
IUPAC Name5-bromo-2-(4-bromo-3-methylphenoxy)benzonitrile
SMILESCc1cc(Oc2ccc(Br)cc2C#N)ccc1Br
InChIInChI=1S/C14H9Br2NO/c1-9-6-12(3-4-13(9)16)18-14-5-2-11(15)7-10(14)8-17/h2-7H,1H3
InChIKeyXPWCQLNFDXHFLF-UHFFFAOYSA-N
XLogP5.18
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.04
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-bromo-3-methylphenoxy)benzene-1,2-dicarbonitrile
CID 173062363
2-(4-bromo-3-methylphenoxy)-5-(chloromethyl)benzonitrile
CID 114063708
4-bromo-2-(3,4-dimethylphenoxy)benzonitrile
CID 114902365
5-bromo-2-(2-bromo-4-methoxyphenoxy)benzonitrile
CID 114891095
4-(2-bromo-4-methylphenoxy)-2-methylbenzonitrile
CID 81273096
5-bromo-2-(3-tert-butylphenoxy)benzonitrile
CID 114891014
5-bromo-2-(3,5-difluorophenoxy)benzonitrile
CID 114891054
5-bromo-2-(3,5-dichlorophenoxy)benzonitrile
CID 114891024
methyl 4-(4-bromo-2-cyanophenoxy)benzoate
CID 114895239
5-bromo-2-[2-(3,4-dimethylphenoxy)ethoxy]benzonitrile
CID 20986331
2-(6-bromonaphthalen-2-yl)oxy-5-chlorobenzonitrile
CID 63512034
2-bromo-4-(2-methylphenoxy)benzonitrile
CID 107276924

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-bromo-3-methylphenoxy)benzonitrile?
The IUPAC name of 5-bromo-2-(4-bromo-3-methylphenoxy)benzonitrile (CID 114891091) is 5-bromo-2-(4-bromo-3-methylphenoxy)benzonitrile.
What is the SMILES notation for 5-bromo-2-(4-bromo-3-methylphenoxy)benzonitrile?
The canonical SMILES for 5-bromo-2-(4-bromo-3-methylphenoxy)benzonitrile is Cc1cc(Oc2ccc(Br)cc2C#N)ccc1Br.
What is the InChIKey of 5-bromo-2-(4-bromo-3-methylphenoxy)benzonitrile?
The InChIKey is XPWCQLNFDXHFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br2NO/c1-9-6-12(3-4-13(9)16)18-14-5-2-11(15)7-10(14)8-17/h2-7H,1H3.
What are the key properties of 5-bromo-2-(4-bromo-3-methylphenoxy)benzonitrile?
5-bromo-2-(4-bromo-3-methylphenoxy)benzonitrile has a molecular weight of 367.04 g/mol, XLogP of 5.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-bromo-3-methylphenoxy)benzonitrile is sourced from PubChem (CID 114891091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).