3-(2-bromo-6-chlorophenyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile

C21H18BrClN2O — CID 59393436

IUPAC3-(2-bromo-6-chlorophenyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile
SMILESCCc1cc2ccc(C(C)(C#N)Cc3c(Cl)cccc3Br)cc2[nH]c1=O
InChIInChI=1S/C21H18BrClN2O/c1-3-13-9-14-7-8-15(10-19(14)25-20(13)26)21(2,12-24)11-16-17(22)5-4-6-18(16)23/h4-10H,3,11H2,1-2H3,(H,25,26)
InChIKeyICNMHPLCLJFDIH-UHFFFAOYSA-N
MW429.75 g/mol
LogP5.53
Rot. Bonds4

About 3-(2-bromo-6-chlorophenyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile

3-(2-bromo-6-chlorophenyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile (PubChem CID 59393436) has the molecular formula C21H18BrClN2O and a molecular weight of 429.75 g/mol. Its IUPAC name is 3-(2-bromo-6-chlorophenyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile.

Molecular Properties

Compound Name3-(2-bromo-6-chlorophenyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile
PubChem CID59393436
Molecular FormulaC21H18BrClN2O
Molecular Weight429.75 g/mol
Exact Mass428.03
IUPAC Name3-(2-bromo-6-chlorophenyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile
SMILESCCc1cc2ccc(C(C)(C#N)Cc3c(Cl)cccc3Br)cc2[nH]c1=O
InChIInChI=1S/C21H18BrClN2O/c1-3-13-9-14-7-8-15(10-19(14)25-20(13)26)21(2,12-24)11-16-17(22)5-4-6-18(16)23/h4-10H,3,11H2,1-2H3,(H,25,26)
InChIKeyICNMHPLCLJFDIH-UHFFFAOYSA-N
XLogP5.53
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.75
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(2-bromo-6-chlorophenyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-6-chlorophenyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile?
The IUPAC name of 3-(2-bromo-6-chlorophenyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile (CID 59393436) is 3-(2-bromo-6-chlorophenyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile.
What is the SMILES notation for 3-(2-bromo-6-chlorophenyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile?
The canonical SMILES for 3-(2-bromo-6-chlorophenyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile is CCc1cc2ccc(C(C)(C#N)Cc3c(Cl)cccc3Br)cc2[nH]c1=O.
What is the InChIKey of 3-(2-bromo-6-chlorophenyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile?
The InChIKey is ICNMHPLCLJFDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrClN2O/c1-3-13-9-14-7-8-15(10-19(14)25-20(13)26)21(2,12-24)11-16-17(22)5-4-6-18(16)23/h4-10H,3,11H2,1-2H3,(H,25,26).
What are the key properties of 3-(2-bromo-6-chlorophenyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile?
3-(2-bromo-6-chlorophenyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile has a molecular weight of 429.75 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-6-chlorophenyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile is sourced from PubChem (CID 59393436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).