3-(2-bromo-4-chlorophenyl)-2-(3,4-dichlorophenyl)-3-oxopropanenitrile

C15H7BrCl3NO — CID 107988507

IUPAC3-(2-bromo-4-chlorophenyl)-2-(3,4-dichlorophenyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1ccc(Cl)cc1Br)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H7BrCl3NO/c16-12-6-9(17)2-3-10(12)15(21)11(7-20)8-1-4-13(18)14(19)5-8/h1-6,11H
InChIKeyNINSVGUATKAMDO-UHFFFAOYSA-N
MW403.49 g/mol
LogP5.90
Rot. Bonds3

About 3-(2-bromo-4-chlorophenyl)-2-(3,4-dichlorophenyl)-3-oxopropanenitrile

3-(2-bromo-4-chlorophenyl)-2-(3,4-dichlorophenyl)-3-oxopropanenitrile (PubChem CID 107988507) has the molecular formula C15H7BrCl3NO and a molecular weight of 403.49 g/mol. Its IUPAC name is 3-(2-bromo-4-chlorophenyl)-2-(3,4-dichlorophenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(2-bromo-4-chlorophenyl)-2-(3,4-dichlorophenyl)-3-oxopropanenitrile
PubChem CID107988507
Molecular FormulaC15H7BrCl3NO
Molecular Weight403.49 g/mol
Exact Mass400.88
IUPAC Name3-(2-bromo-4-chlorophenyl)-2-(3,4-dichlorophenyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1ccc(Cl)cc1Br)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H7BrCl3NO/c16-12-6-9(17)2-3-10(12)15(21)11(7-20)8-1-4-13(18)14(19)5-8/h1-6,11H
InChIKeyNINSVGUATKAMDO-UHFFFAOYSA-N
XLogP5.90
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.49
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,5-dichlorophenyl)-2-(3,4-dichlorophenyl)-3-oxopropanenitrile
CID 63525402
3-(2-bromo-4-chlorophenyl)-2-(3-methylphenyl)-3-oxopropanenitrile
CID 107988512
3-(2-bromo-4-chlorophenyl)-2-(2-chloro-4-fluorophenyl)-3-oxopropanenitrile
CID 107988524
2-(3-bromophenyl)-3-(2,5-dichlorophenyl)-3-oxopropanenitrile
CID 43560765
3-(2-bromophenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile
CID 43156782
2-(4-chlorophenyl)-3-(2,5-dibromophenyl)-3-oxopropanenitrile
CID 114373083
2-(2-bromo-4-chlorobenzoyl)-3-methylbutanenitrile
CID 107988492
(2S)-2-(3,4-dichlorophenyl)-3-oxobutanenitrile
CID 86325553
3-(5-bromo-2-chlorophenyl)-2-(4-methylphenyl)-3-oxopropanenitrile
CID 62829977
3-(2-bromo-4-fluorophenyl)-2-(2,6-dichlorophenyl)-3-oxopropanenitrile
CID 43333887
3-(2-bromo-5-methylphenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile
CID 81110330
3-(2,4-dibromophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
CID 107955662

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-chlorophenyl)-2-(3,4-dichlorophenyl)-3-oxopropanenitrile?
The IUPAC name of 3-(2-bromo-4-chlorophenyl)-2-(3,4-dichlorophenyl)-3-oxopropanenitrile (CID 107988507) is 3-(2-bromo-4-chlorophenyl)-2-(3,4-dichlorophenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(2-bromo-4-chlorophenyl)-2-(3,4-dichlorophenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(2-bromo-4-chlorophenyl)-2-(3,4-dichlorophenyl)-3-oxopropanenitrile is N#CC(C(=O)c1ccc(Cl)cc1Br)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-(2-bromo-4-chlorophenyl)-2-(3,4-dichlorophenyl)-3-oxopropanenitrile?
The InChIKey is NINSVGUATKAMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7BrCl3NO/c16-12-6-9(17)2-3-10(12)15(21)11(7-20)8-1-4-13(18)14(19)5-8/h1-6,11H.
What are the key properties of 3-(2-bromo-4-chlorophenyl)-2-(3,4-dichlorophenyl)-3-oxopropanenitrile?
3-(2-bromo-4-chlorophenyl)-2-(3,4-dichlorophenyl)-3-oxopropanenitrile has a molecular weight of 403.49 g/mol, XLogP of 5.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-chlorophenyl)-2-(3,4-dichlorophenyl)-3-oxopropanenitrile is sourced from PubChem (CID 107988507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).