2-(4-chlorophenyl)-3-(2,5-dibromophenyl)-3-oxopropanenitrile

C15H8Br2ClNO — CID 114373083

IUPAC2-(4-chlorophenyl)-3-(2,5-dibromophenyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1cc(Br)ccc1Br)c1ccc(Cl)cc1
InChIInChI=1S/C15H8Br2ClNO/c16-10-3-6-14(17)12(7-10)15(20)13(8-19)9-1-4-11(18)5-2-9/h1-7,13H
InChIKeyNOLMNFALMXPZDK-UHFFFAOYSA-N
MW413.50 g/mol
LogP5.36
Rot. Bonds3

About 2-(4-chlorophenyl)-3-(2,5-dibromophenyl)-3-oxopropanenitrile

2-(4-chlorophenyl)-3-(2,5-dibromophenyl)-3-oxopropanenitrile (PubChem CID 114373083) has the molecular formula C15H8Br2ClNO and a molecular weight of 413.50 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-(2,5-dibromophenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-(2,5-dibromophenyl)-3-oxopropanenitrile
PubChem CID114373083
Molecular FormulaC15H8Br2ClNO
Molecular Weight413.50 g/mol
Exact Mass410.87
IUPAC Name2-(4-chlorophenyl)-3-(2,5-dibromophenyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1cc(Br)ccc1Br)c1ccc(Cl)cc1
InChIInChI=1S/C15H8Br2ClNO/c16-10-3-6-14(17)12(7-10)15(20)13(8-19)9-1-4-11(18)5-2-9/h1-7,13H
InChIKeyNOLMNFALMXPZDK-UHFFFAOYSA-N
XLogP5.36
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.50
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(4-chlorophenyl)-3-(2,5-dibromophenyl)-3-oxopropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-bromo-5-fluorophenyl)-2-(4-bromophenyl)-3-oxopropanenitrile
CID 43334126
3-(5-bromo-2-chlorophenyl)-2-(4-methylphenyl)-3-oxopropanenitrile
CID 62829977
3-(2,5-dibromophenyl)-2-(2-fluorophenyl)-3-oxopropanenitrile
CID 114373103
3-(2-bromo-4-chlorophenyl)-2-(3,4-dichlorophenyl)-3-oxopropanenitrile
CID 107988507
2-(3-bromophenyl)-3-(2,5-dichlorophenyl)-3-oxopropanenitrile
CID 43560765
3-(2-bromo-5-methylphenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile
CID 81110330
2-(4-bromophenyl)-3-(5-chlorofuran-2-yl)-3-oxopropanenitrile
CID 106687422
3-(4-bromo-2-methylphenyl)-2-(4-methylphenyl)-3-oxopropanenitrile
CID 62829978
3-(2,4-dibromophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
CID 107955662
3-(2-bromophenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile
CID 43156782
2-(4-chlorophenyl)-3-(2,3-difluorophenyl)-3-oxopropanenitrile
CID 62649429
2-(4-bromophenyl)-3-(3-chloro-2-methylphenyl)-3-oxopropanenitrile
CID 107096946

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-(2,5-dibromophenyl)-3-oxopropanenitrile?
The IUPAC name of 2-(4-chlorophenyl)-3-(2,5-dibromophenyl)-3-oxopropanenitrile (CID 114373083) is 2-(4-chlorophenyl)-3-(2,5-dibromophenyl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-3-(2,5-dibromophenyl)-3-oxopropanenitrile?
The canonical SMILES for 2-(4-chlorophenyl)-3-(2,5-dibromophenyl)-3-oxopropanenitrile is N#CC(C(=O)c1cc(Br)ccc1Br)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3-(2,5-dibromophenyl)-3-oxopropanenitrile?
The InChIKey is NOLMNFALMXPZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Br2ClNO/c16-10-3-6-14(17)12(7-10)15(20)13(8-19)9-1-4-11(18)5-2-9/h1-7,13H.
What are the key properties of 2-(4-chlorophenyl)-3-(2,5-dibromophenyl)-3-oxopropanenitrile?
2-(4-chlorophenyl)-3-(2,5-dibromophenyl)-3-oxopropanenitrile has a molecular weight of 413.50 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-(2,5-dibromophenyl)-3-oxopropanenitrile is sourced from PubChem (CID 114373083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).