3-(2-bromo-5-methylphenyl)-2-(2,4-dichlorophenyl)-3-oxopropanenitrile

C16H10BrCl2NO — CID 81110130

IUPAC3-(2-bromo-5-methylphenyl)-2-(2,4-dichlorophenyl)-3-oxopropanenitrile
SMILESCc1ccc(Br)c(C(=O)C(C#N)c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C16H10BrCl2NO/c1-9-2-5-14(17)12(6-9)16(21)13(8-20)11-4-3-10(18)7-15(11)19/h2-7,13H,1H3
InChIKeyBVTNYSPLKJGMPC-UHFFFAOYSA-N
MW383.07 g/mol
LogP5.55
Rot. Bonds3

About 3-(2-bromo-5-methylphenyl)-2-(2,4-dichlorophenyl)-3-oxopropanenitrile

3-(2-bromo-5-methylphenyl)-2-(2,4-dichlorophenyl)-3-oxopropanenitrile (PubChem CID 81110130) has the molecular formula C16H10BrCl2NO and a molecular weight of 383.07 g/mol. Its IUPAC name is 3-(2-bromo-5-methylphenyl)-2-(2,4-dichlorophenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(2-bromo-5-methylphenyl)-2-(2,4-dichlorophenyl)-3-oxopropanenitrile
PubChem CID81110130
Molecular FormulaC16H10BrCl2NO
Molecular Weight383.07 g/mol
Exact Mass380.93
IUPAC Name3-(2-bromo-5-methylphenyl)-2-(2,4-dichlorophenyl)-3-oxopropanenitrile
SMILESCc1ccc(Br)c(C(=O)C(C#N)c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C16H10BrCl2NO/c1-9-2-5-14(17)12(6-9)16(21)13(8-20)11-4-3-10(18)7-15(11)19/h2-7,13H,1H3
InChIKeyBVTNYSPLKJGMPC-UHFFFAOYSA-N
XLogP5.55
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.07
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-bromo-5-methylphenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile
CID 81110330
3-(2-bromo-4-chlorophenyl)-2-(2-chloro-4-fluorophenyl)-3-oxopropanenitrile
CID 107988524
2-(2,4-dichlorophenyl)-3-(2-iodophenyl)-3-oxopropanenitrile
CID 43334391
2-(2,4-dichlorophenyl)-3-(2,3-difluorophenyl)-3-oxopropanenitrile
CID 62649588
3-(2-bromo-4-chlorophenyl)-2-(3-methylphenyl)-3-oxopropanenitrile
CID 107988512
2-(2-chlorophenyl)-3-(2-methoxy-5-methylphenyl)-3-oxopropanenitrile
CID 62503872
2-(4-chlorophenyl)-3-(2,5-dibromophenyl)-3-oxopropanenitrile
CID 114373083
(2-bromo-5-methylphenyl)-(2,5-dichlorophenyl)methanone
CID 81110557
3-(2,5-dichlorophenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
CID 43333938
2-(2,4-dichlorophenyl)-3-oxo-3-thiophen-3-ylpropanenitrile
CID 43334418
2-(2,4-difluorophenyl)-3-(2,5-dimethylphenyl)-3-oxopropanenitrile
CID 64561068
2-(2,4-dichlorophenyl)-5-methyl-3-oxohexanenitrile
CID 13374432

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-5-methylphenyl)-2-(2,4-dichlorophenyl)-3-oxopropanenitrile?
The IUPAC name of 3-(2-bromo-5-methylphenyl)-2-(2,4-dichlorophenyl)-3-oxopropanenitrile (CID 81110130) is 3-(2-bromo-5-methylphenyl)-2-(2,4-dichlorophenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(2-bromo-5-methylphenyl)-2-(2,4-dichlorophenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(2-bromo-5-methylphenyl)-2-(2,4-dichlorophenyl)-3-oxopropanenitrile is Cc1ccc(Br)c(C(=O)C(C#N)c2ccc(Cl)cc2Cl)c1.
What is the InChIKey of 3-(2-bromo-5-methylphenyl)-2-(2,4-dichlorophenyl)-3-oxopropanenitrile?
The InChIKey is BVTNYSPLKJGMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrCl2NO/c1-9-2-5-14(17)12(6-9)16(21)13(8-20)11-4-3-10(18)7-15(11)19/h2-7,13H,1H3.
What are the key properties of 3-(2-bromo-5-methylphenyl)-2-(2,4-dichlorophenyl)-3-oxopropanenitrile?
3-(2-bromo-5-methylphenyl)-2-(2,4-dichlorophenyl)-3-oxopropanenitrile has a molecular weight of 383.07 g/mol, XLogP of 5.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-5-methylphenyl)-2-(2,4-dichlorophenyl)-3-oxopropanenitrile is sourced from PubChem (CID 81110130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).