4-(2,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile

C17H14Cl2N2O — CID 78424156

IUPAC4-(2,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile
SMILESCC1=NC2=C(C(=O)CCC2)C(c2ccc(Cl)cc2Cl)C1C#N
InChIInChI=1S/C17H14Cl2N2O/c1-9-12(8-20)16(11-6-5-10(18)7-13(11)19)17-14(21-9)3-2-4-15(17)22/h5-7,12,16H,2-4H2,1H3
InChIKeyOFGOEQNNMBUAFK-UHFFFAOYSA-N
MW333.22 g/mol
LogP4.70
Rot. Bonds1

About 4-(2,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile

4-(2,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile (PubChem CID 78424156) has the molecular formula C17H14Cl2N2O and a molecular weight of 333.22 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(2,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile
PubChem CID78424156
Molecular FormulaC17H14Cl2N2O
Molecular Weight333.22 g/mol
Exact Mass332.05
IUPAC Name4-(2,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile
SMILESCC1=NC2=C(C(=O)CCC2)C(c2ccc(Cl)cc2Cl)C1C#N
InChIInChI=1S/C17H14Cl2N2O/c1-9-12(8-20)16(11-6-5-10(18)7-13(11)19)17-14(21-9)3-2-4-15(17)22/h5-7,12,16H,2-4H2,1H3
InChIKeyOFGOEQNNMBUAFK-UHFFFAOYSA-N
XLogP4.70
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.22
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile?
The IUPAC name of 4-(2,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile (CID 78424156) is 4-(2,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile.
What is the SMILES notation for 4-(2,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile?
The canonical SMILES for 4-(2,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile is CC1=NC2=C(C(=O)CCC2)C(c2ccc(Cl)cc2Cl)C1C#N.
What is the InChIKey of 4-(2,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile?
The InChIKey is OFGOEQNNMBUAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2O/c1-9-12(8-20)16(11-6-5-10(18)7-13(11)19)17-14(21-9)3-2-4-15(17)22/h5-7,12,16H,2-4H2,1H3.
What are the key properties of 4-(2,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile?
4-(2,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile has a molecular weight of 333.22 g/mol, XLogP of 4.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile is sourced from PubChem (CID 78424156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).