2-(3-bromophenyl)-3-(5-bromothiophen-2-yl)-3-oxopropanenitrile

C13H7Br2NOS — CID 43560772

IUPAC2-(3-bromophenyl)-3-(5-bromothiophen-2-yl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1ccc(Br)s1)c1cccc(Br)c1
InChIInChI=1S/C13H7Br2NOS/c14-9-3-1-2-8(6-9)10(7-16)13(17)11-4-5-12(15)18-11/h1-6,10H
InChIKeyBJSPRAKZKIRIJJ-UHFFFAOYSA-N
MW385.08 g/mol
LogP4.76
Rot. Bonds3

About 2-(3-bromophenyl)-3-(5-bromothiophen-2-yl)-3-oxopropanenitrile

2-(3-bromophenyl)-3-(5-bromothiophen-2-yl)-3-oxopropanenitrile (PubChem CID 43560772) has the molecular formula C13H7Br2NOS and a molecular weight of 385.08 g/mol. Its IUPAC name is 2-(3-bromophenyl)-3-(5-bromothiophen-2-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(3-bromophenyl)-3-(5-bromothiophen-2-yl)-3-oxopropanenitrile
PubChem CID43560772
Molecular FormulaC13H7Br2NOS
Molecular Weight385.08 g/mol
Exact Mass382.86
IUPAC Name2-(3-bromophenyl)-3-(5-bromothiophen-2-yl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1ccc(Br)s1)c1cccc(Br)c1
InChIInChI=1S/C13H7Br2NOS/c14-9-3-1-2-8(6-9)10(7-16)13(17)11-4-5-12(15)18-11/h1-6,10H
InChIKeyBJSPRAKZKIRIJJ-UHFFFAOYSA-N
XLogP4.76
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.08
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromophenyl)-3-(2,6-dichlorophenyl)-3-oxopropanenitrile
CID 43560768
2-(3-bromophenyl)-3-(3-iodophenyl)-3-oxopropanenitrile
CID 43560690
2-(3-bromophenyl)-3-oxo-3-(2,4,6-trimethylphenyl)propanenitrile
CID 43560769
2-(3-bromophenyl)-3-(2,5-dichlorophenyl)-3-oxopropanenitrile
CID 43560765
2-(3-bromophenyl)-3-(4-chloro-3-fluorophenyl)-3-oxopropanenitrile
CID 107988482
methyl 2-(3-bromophenyl)-2-cyanoacetate
CID 79017218
2-(3-bromophenyl)-3-(3-chloro-2-methylphenyl)-3-oxopropanenitrile
CID 107096954
2-(3-bromophenyl)-3-(2-chlorofuran-3-yl)-3-oxopropanenitrile
CID 106687451
2-(3-bromophenyl)-3-(oxan-4-yl)-3-oxopropanenitrile
CID 55131018
3-(4-bromophenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile
CID 43333981
3-(5-bromo-2-methylphenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 65308161
2-(3-bromophenyl)-5-(4-methylphenyl)-3-oxopentanenitrile
CID 62503285

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-3-(5-bromothiophen-2-yl)-3-oxopropanenitrile?
The IUPAC name of 2-(3-bromophenyl)-3-(5-bromothiophen-2-yl)-3-oxopropanenitrile (CID 43560772) is 2-(3-bromophenyl)-3-(5-bromothiophen-2-yl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(3-bromophenyl)-3-(5-bromothiophen-2-yl)-3-oxopropanenitrile?
The canonical SMILES for 2-(3-bromophenyl)-3-(5-bromothiophen-2-yl)-3-oxopropanenitrile is N#CC(C(=O)c1ccc(Br)s1)c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-3-(5-bromothiophen-2-yl)-3-oxopropanenitrile?
The InChIKey is BJSPRAKZKIRIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Br2NOS/c14-9-3-1-2-8(6-9)10(7-16)13(17)11-4-5-12(15)18-11/h1-6,10H.
What are the key properties of 2-(3-bromophenyl)-3-(5-bromothiophen-2-yl)-3-oxopropanenitrile?
2-(3-bromophenyl)-3-(5-bromothiophen-2-yl)-3-oxopropanenitrile has a molecular weight of 385.08 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-3-(5-bromothiophen-2-yl)-3-oxopropanenitrile is sourced from PubChem (CID 43560772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).