2-(2-methylprop-2-enylsulfinyl)-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile

C14H14N2O2S — CID 69291309

IUPAC2-(2-methylprop-2-enylsulfinyl)-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile
SMILESC=C(C)CS(=O)c1nc2c(cc1C#N)C(=O)CCC2
InChIInChI=1S/C14H14N2O2S/c1-9(2)8-19(18)14-10(7-15)6-11-12(16-14)4-3-5-13(11)17/h6H,1,3-5,8H2,2H3
InChIKeyIFUQNHXQCAONST-UHFFFAOYSA-N
MW274.35 g/mol
LogP2.16
Rot. Bonds3

About 2-(2-methylprop-2-enylsulfinyl)-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile

2-(2-methylprop-2-enylsulfinyl)-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile (PubChem CID 69291309) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is 2-(2-methylprop-2-enylsulfinyl)-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-(2-methylprop-2-enylsulfinyl)-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile
PubChem CID69291309
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC Name2-(2-methylprop-2-enylsulfinyl)-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile
SMILESC=C(C)CS(=O)c1nc2c(cc1C#N)C(=O)CCC2
InChIInChI=1S/C14H14N2O2S/c1-9(2)8-19(18)14-10(7-15)6-11-12(16-14)4-3-5-13(11)17/h6H,1,3-5,8H2,2H3
InChIKeyIFUQNHXQCAONST-UHFFFAOYSA-N
XLogP2.16
TPSA70.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enylsulfinyl)-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile?
The IUPAC name of 2-(2-methylprop-2-enylsulfinyl)-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile (CID 69291309) is 2-(2-methylprop-2-enylsulfinyl)-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile.
What is the SMILES notation for 2-(2-methylprop-2-enylsulfinyl)-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile?
The canonical SMILES for 2-(2-methylprop-2-enylsulfinyl)-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile is C=C(C)CS(=O)c1nc2c(cc1C#N)C(=O)CCC2.
What is the InChIKey of 2-(2-methylprop-2-enylsulfinyl)-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile?
The InChIKey is IFUQNHXQCAONST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-9(2)8-19(18)14-10(7-15)6-11-12(16-14)4-3-5-13(11)17/h6H,1,3-5,8H2,2H3.
What are the key properties of 2-(2-methylprop-2-enylsulfinyl)-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile?
2-(2-methylprop-2-enylsulfinyl)-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile has a molecular weight of 274.35 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enylsulfinyl)-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile is sourced from PubChem (CID 69291309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).