3-bromo-4-(3-chloro-2-methoxyphenoxy)benzonitrile

C14H9BrClNO2 — CID 66667307

IUPAC3-bromo-4-(3-chloro-2-methoxyphenoxy)benzonitrile
SMILESCOc1c(Cl)cccc1Oc1ccc(C#N)cc1Br
InChIInChI=1S/C14H9BrClNO2/c1-18-14-11(16)3-2-4-13(14)19-12-6-5-9(8-17)7-10(12)15/h2-7H,1H3
InChIKeyOCPMHEYFGIQFTL-UHFFFAOYSA-N
MW338.59 g/mol
LogP4.78
Rot. Bonds3

About 3-bromo-4-(3-chloro-2-methoxyphenoxy)benzonitrile

3-bromo-4-(3-chloro-2-methoxyphenoxy)benzonitrile (PubChem CID 66667307) has the molecular formula C14H9BrClNO2 and a molecular weight of 338.59 g/mol. Its IUPAC name is 3-bromo-4-(3-chloro-2-methoxyphenoxy)benzonitrile.

Molecular Properties

Compound Name3-bromo-4-(3-chloro-2-methoxyphenoxy)benzonitrile
PubChem CID66667307
Molecular FormulaC14H9BrClNO2
Molecular Weight338.59 g/mol
Exact Mass336.95
IUPAC Name3-bromo-4-(3-chloro-2-methoxyphenoxy)benzonitrile
SMILESCOc1c(Cl)cccc1Oc1ccc(C#N)cc1Br
InChIInChI=1S/C14H9BrClNO2/c1-18-14-11(16)3-2-4-13(14)19-12-6-5-9(8-17)7-10(12)15/h2-7H,1H3
InChIKeyOCPMHEYFGIQFTL-UHFFFAOYSA-N
XLogP4.78
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.59
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-(2-bromo-4-methylphenoxy)benzonitrile
CID 82798072
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3-bromo-4-(2-fluoro-3-methylphenoxy)benzonitrile
CID 107658057
4-(2-amino-4-methoxyphenoxy)-3-bromobenzonitrile
CID 82809083
2-chloro-6-(2,4-dibromophenoxy)benzonitrile
CID 60678698
3-bromo-4-(2,4-difluorophenoxy)benzonitrile
CID 82798545
4-(2-chlorophenoxy)-3-methylbenzonitrile
CID 54934374
3-bromo-4-[(2-chlorophenyl)methoxy]benzonitrile
CID 20987819
4-(3-amino-4-methoxyphenoxy)-3-bromobenzonitrile
CID 103202022
3-bromo-4-[3-(methoxymethyl)phenoxy]benzonitrile
CID 82804116
3-bromo-4-(2-methoxy-5-nitrophenoxy)benzonitrile
CID 82785694
3-chloro-4-quinolin-5-yloxybenzonitrile
CID 103044737

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3-chloro-2-methoxyphenoxy)benzonitrile?
The IUPAC name of 3-bromo-4-(3-chloro-2-methoxyphenoxy)benzonitrile (CID 66667307) is 3-bromo-4-(3-chloro-2-methoxyphenoxy)benzonitrile.
What is the SMILES notation for 3-bromo-4-(3-chloro-2-methoxyphenoxy)benzonitrile?
The canonical SMILES for 3-bromo-4-(3-chloro-2-methoxyphenoxy)benzonitrile is COc1c(Cl)cccc1Oc1ccc(C#N)cc1Br.
What is the InChIKey of 3-bromo-4-(3-chloro-2-methoxyphenoxy)benzonitrile?
The InChIKey is OCPMHEYFGIQFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClNO2/c1-18-14-11(16)3-2-4-13(14)19-12-6-5-9(8-17)7-10(12)15/h2-7H,1H3.
What are the key properties of 3-bromo-4-(3-chloro-2-methoxyphenoxy)benzonitrile?
3-bromo-4-(3-chloro-2-methoxyphenoxy)benzonitrile has a molecular weight of 338.59 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(3-chloro-2-methoxyphenoxy)benzonitrile is sourced from PubChem (CID 66667307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).