4-(3,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile

C19H18Cl2N2O — CID 2818318

IUPAC4-(3,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
SMILESCC1=C(C#N)C(c2ccc(Cl)c(Cl)c2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C19H18Cl2N2O/c1-10-12(9-22)17(11-4-5-13(20)14(21)6-11)18-15(23-10)7-19(2,3)8-16(18)24/h4-6,17,23H,7-8H2,1-3H3
InChIKeyZSKGAPQDYYYXQF-UHFFFAOYSA-N
MW361.27 g/mol
LogP5.12
Rot. Bonds1

About 4-(3,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile

4-(3,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 2818318) has the molecular formula C19H18Cl2N2O and a molecular weight of 361.27 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
PubChem CID2818318
Molecular FormulaC19H18Cl2N2O
Molecular Weight361.27 g/mol
Exact Mass360.08
IUPAC Name4-(3,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
SMILESCC1=C(C#N)C(c2ccc(Cl)c(Cl)c2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C19H18Cl2N2O/c1-10-12(9-22)17(11-4-5-13(20)14(21)6-11)18-15(23-10)7-19(2,3)8-16(18)24/h4-6,17,23H,7-8H2,1-3H3
InChIKeyZSKGAPQDYYYXQF-UHFFFAOYSA-N
XLogP5.12
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.27
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 4-(3,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile (CID 2818318) is 4-(3,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 4-(3,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile is CC1=C(C#N)C(c2ccc(Cl)c(Cl)c2)C2=C(CC(C)(C)CC2=O)N1.
What is the InChIKey of 4-(3,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is ZSKGAPQDYYYXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N2O/c1-10-12(9-22)17(11-4-5-13(20)14(21)6-11)18-15(23-10)7-19(2,3)8-16(18)24/h4-6,17,23H,7-8H2,1-3H3.
What are the key properties of 4-(3,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
4-(3,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 361.27 g/mol, XLogP of 5.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 2818318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).