2-[2-(3-bromothiophen-2-yl)-2-oxoethoxy]-4-chlorobenzonitrile

C13H7BrClNO2S — CID 114323779

IUPAC2-[2-(3-bromothiophen-2-yl)-2-oxoethoxy]-4-chlorobenzonitrile
SMILESN#Cc1ccc(Cl)cc1OCC(=O)c1sccc1Br
InChIInChI=1S/C13H7BrClNO2S/c14-10-3-4-19-13(10)11(17)7-18-12-5-9(15)2-1-8(12)6-16/h1-5H,7H2
InChIKeyXOSLPHKRZZDMKE-UHFFFAOYSA-N
MW356.63 g/mol
LogP4.30
Rot. Bonds4

About 2-[2-(3-bromothiophen-2-yl)-2-oxoethoxy]-4-chlorobenzonitrile

2-[2-(3-bromothiophen-2-yl)-2-oxoethoxy]-4-chlorobenzonitrile (PubChem CID 114323779) has the molecular formula C13H7BrClNO2S and a molecular weight of 356.63 g/mol. Its IUPAC name is 2-[2-(3-bromothiophen-2-yl)-2-oxoethoxy]-4-chlorobenzonitrile.

Molecular Properties

Compound Name2-[2-(3-bromothiophen-2-yl)-2-oxoethoxy]-4-chlorobenzonitrile
PubChem CID114323779
Molecular FormulaC13H7BrClNO2S
Molecular Weight356.63 g/mol
Exact Mass354.91
IUPAC Name2-[2-(3-bromothiophen-2-yl)-2-oxoethoxy]-4-chlorobenzonitrile
SMILESN#Cc1ccc(Cl)cc1OCC(=O)c1sccc1Br
InChIInChI=1S/C13H7BrClNO2S/c14-10-3-4-19-13(10)11(17)7-18-12-5-9(15)2-1-8(12)6-16/h1-5H,7H2
InChIKeyXOSLPHKRZZDMKE-UHFFFAOYSA-N
XLogP4.30
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.63
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(3-bromothiophen-2-yl)-2-oxoethoxy]benzonitrile
CID 62030999
2-[(3-bromothiophen-2-yl)methoxy]-4-chlorobenzonitrile
CID 114322746
4-chloro-2-[2-(3-chlorophenyl)-2-oxoethoxy]benzonitrile
CID 114323790
1-(3-bromothiophen-2-yl)-2-(2-chloro-5-nitrophenoxy)ethanone
CID 63992578
4-chloro-2-[2-(2,4-difluorophenyl)-2-oxoethoxy]benzonitrile
CID 114323759
2-(4-bromo-2-propan-2-ylphenoxy)-1-(3-bromothiophen-2-yl)ethanone
CID 115402471
2-(2-bromo-5-nitrophenoxy)-1-(3-bromothiophen-2-yl)ethanone
CID 102975127
4-chloro-2-[2-(4-methylsulfanylphenyl)-2-oxoethoxy]benzonitrile
CID 114323757
4-chloro-2-[2-(2-methoxyphenyl)-2-oxoethoxy]benzonitrile
CID 114323741
N-(4-bromophenyl)-2-(5-chloro-2-cyanophenoxy)acetamide
CID 80710351
2-(2-bromo-4-chlorophenoxy)-N-(3-cyanothiophen-2-yl)acetamide
CID 2117847
2-[4-(3-bromothiophen-2-yl)-4-oxobutanoyl]thiophene-3-carbonitrile
CID 90371019

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromothiophen-2-yl)-2-oxoethoxy]-4-chlorobenzonitrile?
The IUPAC name of 2-[2-(3-bromothiophen-2-yl)-2-oxoethoxy]-4-chlorobenzonitrile (CID 114323779) is 2-[2-(3-bromothiophen-2-yl)-2-oxoethoxy]-4-chlorobenzonitrile.
What is the SMILES notation for 2-[2-(3-bromothiophen-2-yl)-2-oxoethoxy]-4-chlorobenzonitrile?
The canonical SMILES for 2-[2-(3-bromothiophen-2-yl)-2-oxoethoxy]-4-chlorobenzonitrile is N#Cc1ccc(Cl)cc1OCC(=O)c1sccc1Br.
What is the InChIKey of 2-[2-(3-bromothiophen-2-yl)-2-oxoethoxy]-4-chlorobenzonitrile?
The InChIKey is XOSLPHKRZZDMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrClNO2S/c14-10-3-4-19-13(10)11(17)7-18-12-5-9(15)2-1-8(12)6-16/h1-5H,7H2.
What are the key properties of 2-[2-(3-bromothiophen-2-yl)-2-oxoethoxy]-4-chlorobenzonitrile?
2-[2-(3-bromothiophen-2-yl)-2-oxoethoxy]-4-chlorobenzonitrile has a molecular weight of 356.63 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromothiophen-2-yl)-2-oxoethoxy]-4-chlorobenzonitrile is sourced from PubChem (CID 114323779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).