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

C19H19ClN2O — CID 78423523

IUPAC4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile
SMILESCC1=NC2=C(C(=O)CC(C)(C)C2)C(c2ccc(Cl)cc2)C1C#N
InChIInChI=1S/C19H19ClN2O/c1-11-14(10-21)17(12-4-6-13(20)7-5-12)18-15(22-11)8-19(2,3)9-16(18)23/h4-7,14,17H,8-9H2,1-3H3
InChIKeyHZONQWKBJHVEFJ-UHFFFAOYSA-N
MW326.83 g/mol
LogP4.68
Rot. Bonds1

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

4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 78423523) has the molecular formula C19H19ClN2O and a molecular weight of 326.83 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile
PubChem CID78423523
Molecular FormulaC19H19ClN2O
Molecular Weight326.83 g/mol
Exact Mass326.12
IUPAC Name4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile
SMILESCC1=NC2=C(C(=O)CC(C)(C)C2)C(c2ccc(Cl)cc2)C1C#N
InChIInChI=1S/C19H19ClN2O/c1-11-14(10-21)17(12-4-6-13(20)7-5-12)18-15(22-11)8-19(2,3)9-16(18)23/h4-7,14,17H,8-9H2,1-3H3
InChIKeyHZONQWKBJHVEFJ-UHFFFAOYSA-N
XLogP4.68
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.83
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile (CID 78423523) is 4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile is CC1=NC2=C(C(=O)CC(C)(C)C2)C(c2ccc(Cl)cc2)C1C#N.
What is the InChIKey of 4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is HZONQWKBJHVEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O/c1-11-14(10-21)17(12-4-6-13(20)7-5-12)18-15(22-11)8-19(2,3)9-16(18)23/h4-7,14,17H,8-9H2,1-3H3.
What are the key properties of 4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile?
4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 326.83 g/mol, XLogP of 4.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 78423523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).