5-bromo-2-[2-(2,4-dimethylphenyl)-2-oxoethoxy]benzonitrile

C17H14BrNO2 — CID 83136314

IUPAC5-bromo-2-[2-(2,4-dimethylphenyl)-2-oxoethoxy]benzonitrile
SMILESCc1ccc(C(=O)COc2ccc(Br)cc2C#N)c(C)c1
InChIInChI=1S/C17H14BrNO2/c1-11-3-5-15(12(2)7-11)16(20)10-21-17-6-4-14(18)8-13(17)9-19/h3-8H,10H2,1-2H3
InChIKeyBLLCJQGBRHBSOV-UHFFFAOYSA-N
MW344.21 g/mol
LogP4.20
Rot. Bonds4

About 5-bromo-2-[2-(2,4-dimethylphenyl)-2-oxoethoxy]benzonitrile

5-bromo-2-[2-(2,4-dimethylphenyl)-2-oxoethoxy]benzonitrile (PubChem CID 83136314) has the molecular formula C17H14BrNO2 and a molecular weight of 344.21 g/mol. Its IUPAC name is 5-bromo-2-[2-(2,4-dimethylphenyl)-2-oxoethoxy]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[2-(2,4-dimethylphenyl)-2-oxoethoxy]benzonitrile
PubChem CID83136314
Molecular FormulaC17H14BrNO2
Molecular Weight344.21 g/mol
Exact Mass343.02
IUPAC Name5-bromo-2-[2-(2,4-dimethylphenyl)-2-oxoethoxy]benzonitrile
SMILESCc1ccc(C(=O)COc2ccc(Br)cc2C#N)c(C)c1
InChIInChI=1S/C17H14BrNO2/c1-11-3-5-15(12(2)7-11)16(20)10-21-17-6-4-14(18)8-13(17)9-19/h3-8H,10H2,1-2H3
InChIKeyBLLCJQGBRHBSOV-UHFFFAOYSA-N
XLogP4.20
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-[2-(3,4-dimethylphenyl)-2-oxoethoxy]benzonitrile
CID 83136320
2-(2,5-dimethylphenoxy)-1-(2,4-dimethylphenyl)ethanone
CID 43412276
5-bromo-2-[2-(4-iodophenyl)-2-oxoethoxy]benzonitrile
CID 83146350
2-(5-bromo-2-methylphenoxy)-1-(2-methoxy-4-methylphenyl)ethanone
CID 107285015
1-(2,4-dimethylphenyl)-2-(2-methoxy-4-methylphenoxy)ethanone
CID 43413909
5-bromo-2-[2-(1-methylpyrrol-2-yl)-2-oxoethoxy]benzonitrile
CID 80602654
2-(2-aminophenoxy)-1-(2,4-dimethylphenyl)ethanone
CID 46307357
2-(5-bromo-2-methoxyphenyl)-1-(2,4-dimethylphenyl)ethanone
CID 114964594
2-(4-bromo-2-cyanophenoxy)-N-propylacetamide
CID 80601766
2-(2,4-dimethylphenoxy)-1-(4-methylphenyl)ethanone
CID 43411920
2-(4-bromo-2-cyanophenoxy)-N-(2-methylbutan-2-yl)acetamide
CID 80604720
5-bromo-2-(2-chloroprop-2-enoxy)benzonitrile
CID 80602742

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-(2,4-dimethylphenyl)-2-oxoethoxy]benzonitrile?
The IUPAC name of 5-bromo-2-[2-(2,4-dimethylphenyl)-2-oxoethoxy]benzonitrile (CID 83136314) is 5-bromo-2-[2-(2,4-dimethylphenyl)-2-oxoethoxy]benzonitrile.
What is the SMILES notation for 5-bromo-2-[2-(2,4-dimethylphenyl)-2-oxoethoxy]benzonitrile?
The canonical SMILES for 5-bromo-2-[2-(2,4-dimethylphenyl)-2-oxoethoxy]benzonitrile is Cc1ccc(C(=O)COc2ccc(Br)cc2C#N)c(C)c1.
What is the InChIKey of 5-bromo-2-[2-(2,4-dimethylphenyl)-2-oxoethoxy]benzonitrile?
The InChIKey is BLLCJQGBRHBSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO2/c1-11-3-5-15(12(2)7-11)16(20)10-21-17-6-4-14(18)8-13(17)9-19/h3-8H,10H2,1-2H3.
What are the key properties of 5-bromo-2-[2-(2,4-dimethylphenyl)-2-oxoethoxy]benzonitrile?
5-bromo-2-[2-(2,4-dimethylphenyl)-2-oxoethoxy]benzonitrile has a molecular weight of 344.21 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-(2,4-dimethylphenyl)-2-oxoethoxy]benzonitrile is sourced from PubChem (CID 83136314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).