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

C19H18Cl2N2O — CID 4215864

IUPAC4-(2,3-dichlorophenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carbonitrile
SMILESC=C1NC2=C(C(=O)CC(C)(C)C2)C(c2cccc(Cl)c2Cl)C1C#N
InChIInChI=1S/C19H18Cl2N2O/c1-10-12(9-22)16(11-5-4-6-13(20)18(11)21)17-14(23-10)7-19(2,3)8-15(17)24/h4-6,12,16,23H,1,7-8H2,2-3H3
InChIKeyIZHLEPDCWZMEKD-UHFFFAOYSA-N
MW361.27 g/mol
LogP4.98
Rot. Bonds1

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

4-(2,3-dichlorophenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carbonitrile (PubChem CID 4215864) has the molecular formula C19H18Cl2N2O and a molecular weight of 361.27 g/mol. Its IUPAC name is 4-(2,3-dichlorophenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(2,3-dichlorophenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carbonitrile
PubChem CID4215864
Molecular FormulaC19H18Cl2N2O
Molecular Weight361.27 g/mol
Exact Mass360.08
IUPAC Name4-(2,3-dichlorophenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carbonitrile
SMILESC=C1NC2=C(C(=O)CC(C)(C)C2)C(c2cccc(Cl)c2Cl)C1C#N
InChIInChI=1S/C19H18Cl2N2O/c1-10-12(9-22)16(11-5-4-6-13(20)18(11)21)17-14(23-10)7-19(2,3)8-15(17)24/h4-6,12,16,23H,1,7-8H2,2-3H3
InChIKeyIZHLEPDCWZMEKD-UHFFFAOYSA-N
XLogP4.98
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.27
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(2,3-dichlorophenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carbonitrile with MolForge

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Related Compounds

methyl 4-(2-chlorophenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate
CID 5048838
(4S)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 6933118
(3R,4R)-7,7-dimethyl-2,5-dioxo-4-phenyl-3,4,6,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 910627
7,7-dimethyl-5-oxo-4-phenyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 3004976
ethyl 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3106017
9-(2,3-dichlorophenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one
CID 135646051
(4S)-4-(2-chlorophenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione
CID 7344544
(4R)-4-(2-chlorophenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione
CID 7344542
(4S)-4-(2,3-dichlorophenyl)-2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 92644546
cyclopentyl 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2848542
(4R)-4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 7066001
(4S)-4-(2,3-dichlorophenyl)-7,7-dimethyl-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 27878114

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dichlorophenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carbonitrile?
The IUPAC name of 4-(2,3-dichlorophenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carbonitrile (CID 4215864) is 4-(2,3-dichlorophenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carbonitrile.
What is the SMILES notation for 4-(2,3-dichlorophenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carbonitrile?
The canonical SMILES for 4-(2,3-dichlorophenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carbonitrile is C=C1NC2=C(C(=O)CC(C)(C)C2)C(c2cccc(Cl)c2Cl)C1C#N.
What is the InChIKey of 4-(2,3-dichlorophenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carbonitrile?
The InChIKey is IZHLEPDCWZMEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N2O/c1-10-12(9-22)16(11-5-4-6-13(20)18(11)21)17-14(23-10)7-19(2,3)8-15(17)24/h4-6,12,16,23H,1,7-8H2,2-3H3.
What are the key properties of 4-(2,3-dichlorophenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carbonitrile?
4-(2,3-dichlorophenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carbonitrile has a molecular weight of 361.27 g/mol, XLogP of 4.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dichlorophenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carbonitrile is sourced from PubChem (CID 4215864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).