4-tert-butyl-6-(4-chlorophenyl)-2-oxo-1H-pyridine-3-carbonitrile;ethane

C20H27ClN2O — CID 142311064

IUPAC4-tert-butyl-6-(4-chlorophenyl)-2-oxo-1H-pyridine-3-carbonitrile;ethane
SMILESCC.CC.CC(C)(C)c1cc(-c2ccc(Cl)cc2)[nH]c(=O)c1C#N
InChIInChI=1S/C16H15ClN2O.2C2H6/c1-16(2,3)13-8-14(19-15(20)12(13)9-18)10-4-6-11(17)7-5-10;2*1-2/h4-8H,1-3H3,(H,19,20);2*1-2H3
InChIKeyXOFJJRZHNKSDFM-UHFFFAOYSA-N
MW346.90 g/mol
LogP5.92
Rot. Bonds1

About 4-tert-butyl-6-(4-chlorophenyl)-2-oxo-1H-pyridine-3-carbonitrile;ethane

4-tert-butyl-6-(4-chlorophenyl)-2-oxo-1H-pyridine-3-carbonitrile;ethane (PubChem CID 142311064) has the molecular formula C20H27ClN2O and a molecular weight of 346.90 g/mol. Its IUPAC name is 4-tert-butyl-6-(4-chlorophenyl)-2-oxo-1H-pyridine-3-carbonitrile;ethane.

Molecular Properties

Compound Name4-tert-butyl-6-(4-chlorophenyl)-2-oxo-1H-pyridine-3-carbonitrile;ethane
PubChem CID142311064
Molecular FormulaC20H27ClN2O
Molecular Weight346.90 g/mol
Exact Mass346.18
IUPAC Name4-tert-butyl-6-(4-chlorophenyl)-2-oxo-1H-pyridine-3-carbonitrile;ethane
SMILESCC.CC.CC(C)(C)c1cc(-c2ccc(Cl)cc2)[nH]c(=O)c1C#N
InChIInChI=1S/C16H15ClN2O.2C2H6/c1-16(2,3)13-8-14(19-15(20)12(13)9-18)10-4-6-11(17)7-5-10;2*1-2/h4-8H,1-3H3,(H,19,20);2*1-2H3
InChIKeyXOFJJRZHNKSDFM-UHFFFAOYSA-N
XLogP5.92
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.90
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-(4-chlorophenyl)-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
CID 1477185
2-oxo-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carbonitrile
CID 53256598
4-(4-tert-butylphenyl)-2-oxo-6-phenyl-1H-pyridine-3-carbonitrile
CID 628684
6-(4-chlorophenyl)-4-(3-fluorophenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 19656908
6-(4-chlorophenyl)-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
CID 43831062
4-(3-chlorophenyl)-2-oxo-6-phenyl-1H-pyridine-3-carbonitrile
CID 19656382
4-(2,5-dimethylthiophen-3-yl)-6-(4-methylphenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 19657109
6-(4-chlorophenyl)-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-2-oxo-1H-pyridine-3-carbonitrile
CID 19657017
methyl 5-[6-(4-chlorophenyl)-3-cyano-2-oxo-1H-pyridin-4-yl]-2-hydroxybenzoate
CID 10619808
6-(4-methylphenyl)-2-oxo-4-propan-2-yl-1H-pyridine-3-carbonitrile
CID 134296937
4-(4-chlorophenyl)-2-methyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 139921187
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
CID 91872129

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-6-(4-chlorophenyl)-2-oxo-1H-pyridine-3-carbonitrile;ethane?
The IUPAC name of 4-tert-butyl-6-(4-chlorophenyl)-2-oxo-1H-pyridine-3-carbonitrile;ethane (CID 142311064) is 4-tert-butyl-6-(4-chlorophenyl)-2-oxo-1H-pyridine-3-carbonitrile;ethane.
What is the SMILES notation for 4-tert-butyl-6-(4-chlorophenyl)-2-oxo-1H-pyridine-3-carbonitrile;ethane?
The canonical SMILES for 4-tert-butyl-6-(4-chlorophenyl)-2-oxo-1H-pyridine-3-carbonitrile;ethane is CC.CC.CC(C)(C)c1cc(-c2ccc(Cl)cc2)[nH]c(=O)c1C#N.
What is the InChIKey of 4-tert-butyl-6-(4-chlorophenyl)-2-oxo-1H-pyridine-3-carbonitrile;ethane?
The InChIKey is XOFJJRZHNKSDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O.2C2H6/c1-16(2,3)13-8-14(19-15(20)12(13)9-18)10-4-6-11(17)7-5-10;2*1-2/h4-8H,1-3H3,(H,19,20);2*1-2H3.
What are the key properties of 4-tert-butyl-6-(4-chlorophenyl)-2-oxo-1H-pyridine-3-carbonitrile;ethane?
4-tert-butyl-6-(4-chlorophenyl)-2-oxo-1H-pyridine-3-carbonitrile;ethane has a molecular weight of 346.90 g/mol, XLogP of 5.92, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-6-(4-chlorophenyl)-2-oxo-1H-pyridine-3-carbonitrile;ethane is sourced from PubChem (CID 142311064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).