3-(3-bromothiophen-2-yl)-2-(2-chlorophenyl)-3-oxopropanenitrile

C13H7BrClNOS — CID 63797408

IUPAC3-(3-bromothiophen-2-yl)-2-(2-chlorophenyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1sccc1Br)c1ccccc1Cl
InChIInChI=1S/C13H7BrClNOS/c14-10-5-6-18-13(10)12(17)9(7-16)8-3-1-2-4-11(8)15/h1-6,9H
InChIKeyFBESNRBTTULENG-UHFFFAOYSA-N
MW340.63 g/mol
LogP4.65
Rot. Bonds3

About 3-(3-bromothiophen-2-yl)-2-(2-chlorophenyl)-3-oxopropanenitrile

3-(3-bromothiophen-2-yl)-2-(2-chlorophenyl)-3-oxopropanenitrile (PubChem CID 63797408) has the molecular formula C13H7BrClNOS and a molecular weight of 340.63 g/mol. Its IUPAC name is 3-(3-bromothiophen-2-yl)-2-(2-chlorophenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(3-bromothiophen-2-yl)-2-(2-chlorophenyl)-3-oxopropanenitrile
PubChem CID63797408
Molecular FormulaC13H7BrClNOS
Molecular Weight340.63 g/mol
Exact Mass338.91
IUPAC Name3-(3-bromothiophen-2-yl)-2-(2-chlorophenyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1sccc1Br)c1ccccc1Cl
InChIInChI=1S/C13H7BrClNOS/c14-10-5-6-18-13(10)12(17)9(7-16)8-3-1-2-4-11(8)15/h1-6,9H
InChIKeyFBESNRBTTULENG-UHFFFAOYSA-N
XLogP4.65
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.63
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromothiophene-2-carbonyl)propanedinitrile
CID 79169765
3-(3-chlorothiophen-2-yl)-3-oxo-2-thiophen-2-ylpropanenitrile
CID 80644592
3-(3-bromothiophen-2-yl)-2-(3-methoxyphenyl)-3-oxopropanenitrile
CID 55240688
2-(4-chlorophenyl)-3-(3-chlorothiophen-2-yl)-3-oxopropanenitrile
CID 80644227
3-(3-chlorothiophen-2-yl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 80644228
2-(2-chlorophenyl)-3-oxo-3-(2,3,4-trifluorophenyl)propanenitrile
CID 79754893
1-(3-bromothiophen-2-yl)-2-hydroxy-2-phenylethanone
CID 103458210
2-(2-chloro-6-fluorophenyl)-3-(3-methylthiophen-2-yl)-3-oxopropanenitrile
CID 43334060
3-(3-bromo-4-chlorophenyl)-2-(2-fluorophenyl)-3-oxopropanenitrile
CID 107988499
2-(2-bromophenyl)-3-(4-chloro-2,5-difluorophenyl)-3-oxopropanenitrile
CID 82771166
2-(2-chlorophenyl)-3-oxononanenitrile
CID 70593681
2-(2-chlorophenyl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile
CID 66478242

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromothiophen-2-yl)-2-(2-chlorophenyl)-3-oxopropanenitrile?
The IUPAC name of 3-(3-bromothiophen-2-yl)-2-(2-chlorophenyl)-3-oxopropanenitrile (CID 63797408) is 3-(3-bromothiophen-2-yl)-2-(2-chlorophenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(3-bromothiophen-2-yl)-2-(2-chlorophenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(3-bromothiophen-2-yl)-2-(2-chlorophenyl)-3-oxopropanenitrile is N#CC(C(=O)c1sccc1Br)c1ccccc1Cl.
What is the InChIKey of 3-(3-bromothiophen-2-yl)-2-(2-chlorophenyl)-3-oxopropanenitrile?
The InChIKey is FBESNRBTTULENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrClNOS/c14-10-5-6-18-13(10)12(17)9(7-16)8-3-1-2-4-11(8)15/h1-6,9H.
What are the key properties of 3-(3-bromothiophen-2-yl)-2-(2-chlorophenyl)-3-oxopropanenitrile?
3-(3-bromothiophen-2-yl)-2-(2-chlorophenyl)-3-oxopropanenitrile has a molecular weight of 340.63 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromothiophen-2-yl)-2-(2-chlorophenyl)-3-oxopropanenitrile is sourced from PubChem (CID 63797408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).