5-bromo-2-[2-(3,4-dimethylphenyl)-2-oxoethoxy]benzonitrile

C17H14BrNO2 — CID 83136320

IUPAC5-bromo-2-[2-(3,4-dimethylphenyl)-2-oxoethoxy]benzonitrile
SMILESCc1ccc(C(=O)COc2ccc(Br)cc2C#N)cc1C
InChIInChI=1S/C17H14BrNO2/c1-11-3-4-13(7-12(11)2)16(20)10-21-17-6-5-15(18)8-14(17)9-19/h3-8H,10H2,1-2H3
InChIKeyNKMYBXUJYFCWGQ-UHFFFAOYSA-N
MW344.21 g/mol
LogP4.20
Rot. Bonds4

About 5-bromo-2-[2-(3,4-dimethylphenyl)-2-oxoethoxy]benzonitrile

5-bromo-2-[2-(3,4-dimethylphenyl)-2-oxoethoxy]benzonitrile (PubChem CID 83136320) has the molecular formula C17H14BrNO2 and a molecular weight of 344.21 g/mol. Its IUPAC name is 5-bromo-2-[2-(3,4-dimethylphenyl)-2-oxoethoxy]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[2-(3,4-dimethylphenyl)-2-oxoethoxy]benzonitrile
PubChem CID83136320
Molecular FormulaC17H14BrNO2
Molecular Weight344.21 g/mol
Exact Mass343.02
IUPAC Name5-bromo-2-[2-(3,4-dimethylphenyl)-2-oxoethoxy]benzonitrile
SMILESCc1ccc(C(=O)COc2ccc(Br)cc2C#N)cc1C
InChIInChI=1S/C17H14BrNO2/c1-11-3-4-13(7-12(11)2)16(20)10-21-17-6-5-15(18)8-14(17)9-19/h3-8H,10H2,1-2H3
InChIKeyNKMYBXUJYFCWGQ-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-(4-iodophenyl)-2-oxoethoxy]benzonitrile
CID 83146350
5-bromo-2-[2-(2,4-dimethylphenyl)-2-oxoethoxy]benzonitrile
CID 83136314
2-(2-bromo-4-methylphenoxy)-1-(3,4-dimethylphenyl)ethanone
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[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate
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5-bromo-2-[2-(3,4-dimethylphenoxy)ethoxy]benzonitrile
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5-bromo-2-[2-(1-methylpyrrol-2-yl)-2-oxoethoxy]benzonitrile
CID 80602654
2-chloro-6-[2-(3,4-dimethylphenyl)-2-oxoethoxy]benzonitrile
CID 114323709
2-(4-bromo-2-cyanophenoxy)-N-butylacetamide
CID 80602356
2-(4-bromo-2-methylphenoxy)-1-(3-bromophenyl)ethanone
CID 55221609
2-(5-bromo-2-methylphenoxy)-1-(4-ethoxyphenyl)ethanone
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2-(4-bromo-2-cyanophenoxy)-N-(2-methylbutan-2-yl)acetamide
CID 80604720

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-(3,4-dimethylphenyl)-2-oxoethoxy]benzonitrile?
The IUPAC name of 5-bromo-2-[2-(3,4-dimethylphenyl)-2-oxoethoxy]benzonitrile (CID 83136320) is 5-bromo-2-[2-(3,4-dimethylphenyl)-2-oxoethoxy]benzonitrile.
What is the SMILES notation for 5-bromo-2-[2-(3,4-dimethylphenyl)-2-oxoethoxy]benzonitrile?
The canonical SMILES for 5-bromo-2-[2-(3,4-dimethylphenyl)-2-oxoethoxy]benzonitrile is Cc1ccc(C(=O)COc2ccc(Br)cc2C#N)cc1C.
What is the InChIKey of 5-bromo-2-[2-(3,4-dimethylphenyl)-2-oxoethoxy]benzonitrile?
The InChIKey is NKMYBXUJYFCWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO2/c1-11-3-4-13(7-12(11)2)16(20)10-21-17-6-5-15(18)8-14(17)9-19/h3-8H,10H2,1-2H3.
What are the key properties of 5-bromo-2-[2-(3,4-dimethylphenyl)-2-oxoethoxy]benzonitrile?
5-bromo-2-[2-(3,4-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-(3,4-dimethylphenyl)-2-oxoethoxy]benzonitrile is sourced from PubChem (CID 83136320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).