2-[2-(3-bromothiophen-2-yl)-2-oxoethoxy]benzonitrile

C13H8BrNO2S — CID 62030999

IUPAC2-[2-(3-bromothiophen-2-yl)-2-oxoethoxy]benzonitrile
SMILESN#Cc1ccccc1OCC(=O)c1sccc1Br
InChIInChI=1S/C13H8BrNO2S/c14-10-5-6-18-13(10)11(16)8-17-12-4-2-1-3-9(12)7-15/h1-6H,8H2
InChIKeyVVJDMELIAKVKLT-UHFFFAOYSA-N
MW322.18 g/mol
LogP3.64
Rot. Bonds4

About 2-[2-(3-bromothiophen-2-yl)-2-oxoethoxy]benzonitrile

2-[2-(3-bromothiophen-2-yl)-2-oxoethoxy]benzonitrile (PubChem CID 62030999) has the molecular formula C13H8BrNO2S and a molecular weight of 322.18 g/mol. Its IUPAC name is 2-[2-(3-bromothiophen-2-yl)-2-oxoethoxy]benzonitrile.

Molecular Properties

Compound Name2-[2-(3-bromothiophen-2-yl)-2-oxoethoxy]benzonitrile
PubChem CID62030999
Molecular FormulaC13H8BrNO2S
Molecular Weight322.18 g/mol
Exact Mass320.95
IUPAC Name2-[2-(3-bromothiophen-2-yl)-2-oxoethoxy]benzonitrile
SMILESN#Cc1ccccc1OCC(=O)c1sccc1Br
InChIInChI=1S/C13H8BrNO2S/c14-10-5-6-18-13(10)11(16)8-17-12-4-2-1-3-9(12)7-15/h1-6H,8H2
InChIKeyVVJDMELIAKVKLT-UHFFFAOYSA-N
XLogP3.64
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.18
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(3-bromothiophen-2-yl)-2-oxoethoxy]-4-chlorobenzonitrile
CID 114323779
1-(3-bromothiophen-2-yl)-2-[2-(hydroxymethyl)phenoxy]ethanone
CID 63654295
1-(3-bromothiophen-2-yl)-2-(2-tert-butylphenoxy)ethanone
CID 43799738
2-[4-(3-bromothiophen-2-yl)-4-oxobutanoyl]thiophene-3-carbonitrile
CID 90371019
2-(2-bromo-5-nitrophenoxy)-1-(3-bromothiophen-2-yl)ethanone
CID 102975127
2-(3-cyano-2-oxopropoxy)benzonitrile
CID 20617575
2-(2-cyanophenoxy)-N,N-bis(thiophen-2-ylmethyl)acetamide
CID 31837477
2-(4-bromo-2-propan-2-ylphenoxy)-1-(3-bromothiophen-2-yl)ethanone
CID 115402471
1-(3-bromothiophen-2-yl)-2-(2-chloro-5-nitrophenoxy)ethanone
CID 63992578
1-(3-bromothiophen-2-yl)-2-(2-methyl-4-nitrophenoxy)ethanone
CID 115766248
2-(2-cyanophenoxy)-N-hydroxy-N-methylacetamide
CID 20669597
3-bromo-N-(2-cyanophenyl)thiophene-2-carboxamide
CID 63172712

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromothiophen-2-yl)-2-oxoethoxy]benzonitrile?
The IUPAC name of 2-[2-(3-bromothiophen-2-yl)-2-oxoethoxy]benzonitrile (CID 62030999) is 2-[2-(3-bromothiophen-2-yl)-2-oxoethoxy]benzonitrile.
What is the SMILES notation for 2-[2-(3-bromothiophen-2-yl)-2-oxoethoxy]benzonitrile?
The canonical SMILES for 2-[2-(3-bromothiophen-2-yl)-2-oxoethoxy]benzonitrile is N#Cc1ccccc1OCC(=O)c1sccc1Br.
What is the InChIKey of 2-[2-(3-bromothiophen-2-yl)-2-oxoethoxy]benzonitrile?
The InChIKey is VVJDMELIAKVKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrNO2S/c14-10-5-6-18-13(10)11(16)8-17-12-4-2-1-3-9(12)7-15/h1-6H,8H2.
What are the key properties of 2-[2-(3-bromothiophen-2-yl)-2-oxoethoxy]benzonitrile?
2-[2-(3-bromothiophen-2-yl)-2-oxoethoxy]benzonitrile has a molecular weight of 322.18 g/mol, XLogP of 3.64, 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]benzonitrile is sourced from PubChem (CID 62030999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).