3-[2-(2,5-dibromothiophen-3-yl)-2-oxoethoxy]-4-methylbenzonitrile

C14H9Br2NO2S — CID 107659315

IUPAC3-[2-(2,5-dibromothiophen-3-yl)-2-oxoethoxy]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1OCC(=O)c1cc(Br)sc1Br
InChIInChI=1S/C14H9Br2NO2S/c1-8-2-3-9(6-17)4-12(8)19-7-11(18)10-5-13(15)20-14(10)16/h2-5H,7H2,1H3
InChIKeyDLQHGYQKYYMMJR-UHFFFAOYSA-N
MW415.11 g/mol
LogP4.71
Rot. Bonds4

About 3-[2-(2,5-dibromothiophen-3-yl)-2-oxoethoxy]-4-methylbenzonitrile

3-[2-(2,5-dibromothiophen-3-yl)-2-oxoethoxy]-4-methylbenzonitrile (PubChem CID 107659315) has the molecular formula C14H9Br2NO2S and a molecular weight of 415.11 g/mol. Its IUPAC name is 3-[2-(2,5-dibromothiophen-3-yl)-2-oxoethoxy]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[2-(2,5-dibromothiophen-3-yl)-2-oxoethoxy]-4-methylbenzonitrile
PubChem CID107659315
Molecular FormulaC14H9Br2NO2S
Molecular Weight415.11 g/mol
Exact Mass412.87
IUPAC Name3-[2-(2,5-dibromothiophen-3-yl)-2-oxoethoxy]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1OCC(=O)c1cc(Br)sc1Br
InChIInChI=1S/C14H9Br2NO2S/c1-8-2-3-9(6-17)4-12(8)19-7-11(18)10-5-13(15)20-14(10)16/h2-5H,7H2,1H3
InChIKeyDLQHGYQKYYMMJR-UHFFFAOYSA-N
XLogP4.71
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.11
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,5-dibromothiophen-3-yl)-2-(2,5-dimethylphenoxy)ethanone
CID 43220072
1-(2,5-dibromothiophen-3-yl)-2-(2,3,5-trimethylphenoxy)ethanone
CID 43799992
3-[2-(5-chlorothiophen-2-yl)-2-oxoethoxy]-4-methylbenzonitrile
CID 113256525
3-[2-(4-chlorophenyl)-2-oxoethoxy]-4-methylbenzonitrile
CID 103760383
4-methyl-3-[2-(4-methylsulfanylphenyl)-2-oxoethoxy]benzonitrile
CID 107659317
1-(2,5-dibromothiophen-3-yl)-2-(2-propan-2-ylphenoxy)ethanone
CID 43220137
3-[2-(furan-2-yl)-2-oxoethoxy]-4-methylbenzonitrile
CID 107659316
3-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-methylbenzonitrile
CID 103760397
2-(5-cyano-2-methylphenoxy)acetohydrazide
CID 107661565
1-(2,5-dibromothiophen-3-yl)-2-(2,4-dichlorophenoxy)ethanone
CID 60652032
3-[2-(3-chlorophenyl)-2-oxoethoxy]-4-methylbenzonitrile
CID 103760387
3-methoxy-4-[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethoxy]benzonitrile
CID 7757330

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,5-dibromothiophen-3-yl)-2-oxoethoxy]-4-methylbenzonitrile?
The IUPAC name of 3-[2-(2,5-dibromothiophen-3-yl)-2-oxoethoxy]-4-methylbenzonitrile (CID 107659315) is 3-[2-(2,5-dibromothiophen-3-yl)-2-oxoethoxy]-4-methylbenzonitrile.
What is the SMILES notation for 3-[2-(2,5-dibromothiophen-3-yl)-2-oxoethoxy]-4-methylbenzonitrile?
The canonical SMILES for 3-[2-(2,5-dibromothiophen-3-yl)-2-oxoethoxy]-4-methylbenzonitrile is Cc1ccc(C#N)cc1OCC(=O)c1cc(Br)sc1Br.
What is the InChIKey of 3-[2-(2,5-dibromothiophen-3-yl)-2-oxoethoxy]-4-methylbenzonitrile?
The InChIKey is DLQHGYQKYYMMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br2NO2S/c1-8-2-3-9(6-17)4-12(8)19-7-11(18)10-5-13(15)20-14(10)16/h2-5H,7H2,1H3.
What are the key properties of 3-[2-(2,5-dibromothiophen-3-yl)-2-oxoethoxy]-4-methylbenzonitrile?
3-[2-(2,5-dibromothiophen-3-yl)-2-oxoethoxy]-4-methylbenzonitrile has a molecular weight of 415.11 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,5-dibromothiophen-3-yl)-2-oxoethoxy]-4-methylbenzonitrile is sourced from PubChem (CID 107659315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).