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

C16H11Cl2NO — CID 43333938

IUPAC3-(2,5-dichlorophenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
SMILESCc1ccccc1C(C#N)C(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C16H11Cl2NO/c1-10-4-2-3-5-12(10)14(9-19)16(20)13-8-11(17)6-7-15(13)18/h2-8,14H,1H3
InChIKeyOBCIRZBIFGYQBE-UHFFFAOYSA-N
MW304.18 g/mol
LogP4.79
Rot. Bonds3

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

3-(2,5-dichlorophenyl)-2-(2-methylphenyl)-3-oxopropanenitrile (PubChem CID 43333938) has the molecular formula C16H11Cl2NO and a molecular weight of 304.18 g/mol. Its IUPAC name is 3-(2,5-dichlorophenyl)-2-(2-methylphenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(2,5-dichlorophenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
PubChem CID43333938
Molecular FormulaC16H11Cl2NO
Molecular Weight304.18 g/mol
Exact Mass303.02
IUPAC Name3-(2,5-dichlorophenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
SMILESCc1ccccc1C(C#N)C(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C16H11Cl2NO/c1-10-4-2-3-5-12(10)14(9-19)16(20)13-8-11(17)6-7-15(13)18/h2-8,14H,1H3
InChIKeyOBCIRZBIFGYQBE-UHFFFAOYSA-N
XLogP4.79
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.18
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-(2,5-dichlorophenyl)-2-(2-methylphenyl)-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-(2,4-dimethylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
CID 43333910
3-(5-fluoro-2-methylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
CID 63048605
3-(2-bromophenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
CID 43333924
3-(5-bromo-2-methylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
CID 65308011
3-(2,5-dichlorophenyl)-2-(3,4-dichlorophenyl)-3-oxopropanenitrile
CID 63525402
2-(2-chloro-4-fluorophenyl)-3-(2-methylphenyl)-3-oxopropanenitrile
CID 63037247
3-(2,5-dichlorophenyl)-2-methyl-3-oxopropanenitrile
CID 43157311
2-(2,4-dichlorophenyl)-3-(2-iodophenyl)-3-oxopropanenitrile
CID 43334391
2-(3-bromophenyl)-3-(2,5-dichlorophenyl)-3-oxopropanenitrile
CID 43560765
2-(2-methylphenyl)-3-oxo-3-pyrimidin-2-ylpropanenitrile
CID 114552543
2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-oxopropanenitrile
CID 82788937
3-(1,3-dimethylpyrazol-4-yl)-2-(2-methylphenyl)-3-oxopropanenitrile
CID 102801609

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dichlorophenyl)-2-(2-methylphenyl)-3-oxopropanenitrile?
The IUPAC name of 3-(2,5-dichlorophenyl)-2-(2-methylphenyl)-3-oxopropanenitrile (CID 43333938) is 3-(2,5-dichlorophenyl)-2-(2-methylphenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(2,5-dichlorophenyl)-2-(2-methylphenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(2,5-dichlorophenyl)-2-(2-methylphenyl)-3-oxopropanenitrile is Cc1ccccc1C(C#N)C(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of 3-(2,5-dichlorophenyl)-2-(2-methylphenyl)-3-oxopropanenitrile?
The InChIKey is OBCIRZBIFGYQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2NO/c1-10-4-2-3-5-12(10)14(9-19)16(20)13-8-11(17)6-7-15(13)18/h2-8,14H,1H3.
What are the key properties of 3-(2,5-dichlorophenyl)-2-(2-methylphenyl)-3-oxopropanenitrile?
3-(2,5-dichlorophenyl)-2-(2-methylphenyl)-3-oxopropanenitrile has a molecular weight of 304.18 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dichlorophenyl)-2-(2-methylphenyl)-3-oxopropanenitrile is sourced from PubChem (CID 43333938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).