4-(4-methylphenyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile

C17H16N2O — CID 12652348

IUPAC4-(4-methylphenyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
SMILESCc1ccc(-c2c3c([nH]c(=O)c2C#N)CCCC3)cc1
InChIInChI=1S/C17H16N2O/c1-11-6-8-12(9-7-11)16-13-4-2-3-5-15(13)19-17(20)14(16)10-18/h6-9H,2-5H2,1H3,(H,19,20)
InChIKeyDBNKKRQUWDRVKP-UHFFFAOYSA-N
MW264.33 g/mol
LogP3.10
Rot. Bonds1

About 4-(4-methylphenyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile

4-(4-methylphenyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (PubChem CID 12652348) has the molecular formula C17H16N2O and a molecular weight of 264.33 g/mol. Its IUPAC name is 4-(4-methylphenyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(4-methylphenyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
PubChem CID12652348
Molecular FormulaC17H16N2O
Molecular Weight264.33 g/mol
Exact Mass264.13
IUPAC Name4-(4-methylphenyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
SMILESCc1ccc(-c2c3c([nH]c(=O)c2C#N)CCCC3)cc1
InChIInChI=1S/C17H16N2O/c1-11-6-8-12(9-7-11)16-13-4-2-3-5-15(13)19-17(20)14(16)10-18/h6-9H,2-5H2,1H3,(H,19,20)
InChIKeyDBNKKRQUWDRVKP-UHFFFAOYSA-N
XLogP3.10
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The IUPAC name of 4-(4-methylphenyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (CID 12652348) is 4-(4-methylphenyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.
What is the SMILES notation for 4-(4-methylphenyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The canonical SMILES for 4-(4-methylphenyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is Cc1ccc(-c2c3c([nH]c(=O)c2C#N)CCCC3)cc1.
What is the InChIKey of 4-(4-methylphenyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The InChIKey is DBNKKRQUWDRVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O/c1-11-6-8-12(9-7-11)16-13-4-2-3-5-15(13)19-17(20)14(16)10-18/h6-9H,2-5H2,1H3,(H,19,20).
What are the key properties of 4-(4-methylphenyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
4-(4-methylphenyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile has a molecular weight of 264.33 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is sourced from PubChem (CID 12652348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).