4-(4-chlorophenyl)-8-methyl-2-oxo-3,4,4a,5,6,7-hexahydro-1H-quinoline-3-carbonitrile

C17H17ClN2O — CID 57498398

IUPAC4-(4-chlorophenyl)-8-methyl-2-oxo-3,4,4a,5,6,7-hexahydro-1H-quinoline-3-carbonitrile
SMILESCC1=C2NC(=O)C(C#N)C(c3ccc(Cl)cc3)C2CCC1
InChIInChI=1S/C17H17ClN2O/c1-10-3-2-4-13-15(11-5-7-12(18)8-6-11)14(9-19)17(21)20-16(10)13/h5-8,13-15H,2-4H2,1H3,(H,20,21)
InChIKeyMEZFVYUVPJRYHP-UHFFFAOYSA-N
MW300.79 g/mol
LogP3.77
Rot. Bonds1

About 4-(4-chlorophenyl)-8-methyl-2-oxo-3,4,4a,5,6,7-hexahydro-1H-quinoline-3-carbonitrile

4-(4-chlorophenyl)-8-methyl-2-oxo-3,4,4a,5,6,7-hexahydro-1H-quinoline-3-carbonitrile (PubChem CID 57498398) has the molecular formula C17H17ClN2O and a molecular weight of 300.79 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-8-methyl-2-oxo-3,4,4a,5,6,7-hexahydro-1H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(4-chlorophenyl)-8-methyl-2-oxo-3,4,4a,5,6,7-hexahydro-1H-quinoline-3-carbonitrile
PubChem CID57498398
Molecular FormulaC17H17ClN2O
Molecular Weight300.79 g/mol
Exact Mass300.10
IUPAC Name4-(4-chlorophenyl)-8-methyl-2-oxo-3,4,4a,5,6,7-hexahydro-1H-quinoline-3-carbonitrile
SMILESCC1=C2NC(=O)C(C#N)C(c3ccc(Cl)cc3)C2CCC1
InChIInChI=1S/C17H17ClN2O/c1-10-3-2-4-13-15(11-5-7-12(18)8-6-11)14(9-19)17(21)20-16(10)13/h5-8,13-15H,2-4H2,1H3,(H,20,21)
InChIKeyMEZFVYUVPJRYHP-UHFFFAOYSA-N
XLogP3.77
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(4-chlorophenyl)-8-methyl-2-oxo-3,4,4a,5,6,7-hexahydro-1H-quinoline-3-carbonitrile with MolForge

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Related Compounds

ethyl (2R,3S,4S,5S)-2,4-bis(4-chlorophenyl)-3,5-dicyano-6-oxopiperidine-3-carboxylate
CID 24798988
(3S,4R,5R)-4-(4-methylphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile
CID 11881350
(5R,6S)-2-amino-5-(4-chlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile
CID 135831200
(2S,3R)-3-(4-chlorophenyl)-1-methylpiperidine-2-carbonitrile
CID 132553088
4-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 4190328
(1R,2R,4S,5S)-2,4-bis(4-chlorophenyl)-3-azoniabicyclo[3.3.1]nonan-9-one
CID 7329764
(1S,2R,4S,5S)-2,4-bis(4-chlorophenyl)-3-azabicyclo[3.3.1]nonan-9-one
CID 23376315
4-[4-(4-chlorophenyl)-1-oxo-2,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-methylbenzonitrile;ethane
CID 143512314
2-oxo-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoline-3-carbonitrile
CID 78088885
4-(4-chlorophenyl)cyclohexan-1-one
CID 14617880
4,5,9,10-tetrakis(4-chlorophenyl)tricyclo[6.2.0.03,6]decane-2,7-dione
CID 122374957
(1S,2R,3S,4R)-3-(4-chlorophenyl)bicyclo[2.2.2]oct-5-ene-2-carbonitrile
CID 10705418

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-8-methyl-2-oxo-3,4,4a,5,6,7-hexahydro-1H-quinoline-3-carbonitrile?
The IUPAC name of 4-(4-chlorophenyl)-8-methyl-2-oxo-3,4,4a,5,6,7-hexahydro-1H-quinoline-3-carbonitrile (CID 57498398) is 4-(4-chlorophenyl)-8-methyl-2-oxo-3,4,4a,5,6,7-hexahydro-1H-quinoline-3-carbonitrile.
What is the SMILES notation for 4-(4-chlorophenyl)-8-methyl-2-oxo-3,4,4a,5,6,7-hexahydro-1H-quinoline-3-carbonitrile?
The canonical SMILES for 4-(4-chlorophenyl)-8-methyl-2-oxo-3,4,4a,5,6,7-hexahydro-1H-quinoline-3-carbonitrile is CC1=C2NC(=O)C(C#N)C(c3ccc(Cl)cc3)C2CCC1.
What is the InChIKey of 4-(4-chlorophenyl)-8-methyl-2-oxo-3,4,4a,5,6,7-hexahydro-1H-quinoline-3-carbonitrile?
The InChIKey is MEZFVYUVPJRYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O/c1-10-3-2-4-13-15(11-5-7-12(18)8-6-11)14(9-19)17(21)20-16(10)13/h5-8,13-15H,2-4H2,1H3,(H,20,21).
What are the key properties of 4-(4-chlorophenyl)-8-methyl-2-oxo-3,4,4a,5,6,7-hexahydro-1H-quinoline-3-carbonitrile?
4-(4-chlorophenyl)-8-methyl-2-oxo-3,4,4a,5,6,7-hexahydro-1H-quinoline-3-carbonitrile has a molecular weight of 300.79 g/mol, XLogP of 3.77, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-8-methyl-2-oxo-3,4,4a,5,6,7-hexahydro-1H-quinoline-3-carbonitrile is sourced from PubChem (CID 57498398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).