2-(3-bromophenyl)-3-(2,6-dichlorophenyl)-3-oxopropanenitrile

C15H8BrCl2NO — CID 43560768

IUPAC2-(3-bromophenyl)-3-(2,6-dichlorophenyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1c(Cl)cccc1Cl)c1cccc(Br)c1
InChIInChI=1S/C15H8BrCl2NO/c16-10-4-1-3-9(7-10)11(8-19)15(20)14-12(17)5-2-6-13(14)18/h1-7,11H
InChIKeyURVYQSCBQHRXIY-UHFFFAOYSA-N
MW369.05 g/mol
LogP5.25
Rot. Bonds3

About 2-(3-bromophenyl)-3-(2,6-dichlorophenyl)-3-oxopropanenitrile

2-(3-bromophenyl)-3-(2,6-dichlorophenyl)-3-oxopropanenitrile (PubChem CID 43560768) has the molecular formula C15H8BrCl2NO and a molecular weight of 369.05 g/mol. Its IUPAC name is 2-(3-bromophenyl)-3-(2,6-dichlorophenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(3-bromophenyl)-3-(2,6-dichlorophenyl)-3-oxopropanenitrile
PubChem CID43560768
Molecular FormulaC15H8BrCl2NO
Molecular Weight369.05 g/mol
Exact Mass366.92
IUPAC Name2-(3-bromophenyl)-3-(2,6-dichlorophenyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1c(Cl)cccc1Cl)c1cccc(Br)c1
InChIInChI=1S/C15H8BrCl2NO/c16-10-4-1-3-9(7-10)11(8-19)15(20)14-12(17)5-2-6-13(14)18/h1-7,11H
InChIKeyURVYQSCBQHRXIY-UHFFFAOYSA-N
XLogP5.25
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.05
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-bromophenyl)-3-(3-chloro-2-methylphenyl)-3-oxopropanenitrile
CID 107096954
2-(3-bromophenyl)-3-(2,5-dichlorophenyl)-3-oxopropanenitrile
CID 43560765
2-(3-bromophenyl)-3-(4-chloro-3-fluorophenyl)-3-oxopropanenitrile
CID 107988482
2-(3-bromophenyl)-3-oxo-3-(2,4,6-trimethylphenyl)propanenitrile
CID 43560769
2-(3-bromophenyl)-3-(2-chlorofuran-3-yl)-3-oxopropanenitrile
CID 106687451
2-(3-bromophenyl)-3-(3-iodophenyl)-3-oxopropanenitrile
CID 43560690
2-(3-bromophenyl)-3-(5-bromothiophen-2-yl)-3-oxopropanenitrile
CID 43560772
methyl 2-(3-bromophenyl)-2-cyanoacetate
CID 79017218
3-(2,6-dichlorophenyl)-2-(4-methoxyphenyl)-3-oxopropanenitrile
CID 43334354
3-(4-bromophenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile
CID 43333981
3-(2-chloro-6-fluorophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
CID 61496663
3-(2,6-dichlorophenyl)-2-(2,4-difluorophenyl)-3-oxopropanenitrile
CID 64559524

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-3-(2,6-dichlorophenyl)-3-oxopropanenitrile?
The IUPAC name of 2-(3-bromophenyl)-3-(2,6-dichlorophenyl)-3-oxopropanenitrile (CID 43560768) is 2-(3-bromophenyl)-3-(2,6-dichlorophenyl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(3-bromophenyl)-3-(2,6-dichlorophenyl)-3-oxopropanenitrile?
The canonical SMILES for 2-(3-bromophenyl)-3-(2,6-dichlorophenyl)-3-oxopropanenitrile is N#CC(C(=O)c1c(Cl)cccc1Cl)c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-3-(2,6-dichlorophenyl)-3-oxopropanenitrile?
The InChIKey is URVYQSCBQHRXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrCl2NO/c16-10-4-1-3-9(7-10)11(8-19)15(20)14-12(17)5-2-6-13(14)18/h1-7,11H.
What are the key properties of 2-(3-bromophenyl)-3-(2,6-dichlorophenyl)-3-oxopropanenitrile?
2-(3-bromophenyl)-3-(2,6-dichlorophenyl)-3-oxopropanenitrile has a molecular weight of 369.05 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-3-(2,6-dichlorophenyl)-3-oxopropanenitrile is sourced from PubChem (CID 43560768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).