2,7,7-trimethyl-5-oxo-4-phenyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile

C19H20N2O — CID 612115

IUPAC2,7,7-trimethyl-5-oxo-4-phenyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile
SMILESCC1=C(C#N)C(c2ccccc2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C19H20N2O/c1-12-14(11-20)17(13-7-5-4-6-8-13)18-15(21-12)9-19(2,3)10-16(18)22/h4-8,17,21H,9-10H2,1-3H3
InChIKeyVLEZVELXWQAPHS-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.81
Rot. Bonds1

About 2,7,7-trimethyl-5-oxo-4-phenyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile

2,7,7-trimethyl-5-oxo-4-phenyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 612115) has the molecular formula C19H20N2O and a molecular weight of 292.38 g/mol. Its IUPAC name is 2,7,7-trimethyl-5-oxo-4-phenyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2,7,7-trimethyl-5-oxo-4-phenyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile
PubChem CID612115
Molecular FormulaC19H20N2O
Molecular Weight292.38 g/mol
Exact Mass292.16
IUPAC Name2,7,7-trimethyl-5-oxo-4-phenyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile
SMILESCC1=C(C#N)C(c2ccccc2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C19H20N2O/c1-12-14(11-20)17(13-7-5-4-6-8-13)18-15(21-12)9-19(2,3)10-16(18)22/h4-8,17,21H,9-10H2,1-3H3
InChIKeyVLEZVELXWQAPHS-UHFFFAOYSA-N
XLogP3.81
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,7,7-trimethyl-5-oxo-4-phenyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2,7,7-trimethyl-5-oxo-4-phenyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile (CID 612115) is 2,7,7-trimethyl-5-oxo-4-phenyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2,7,7-trimethyl-5-oxo-4-phenyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2,7,7-trimethyl-5-oxo-4-phenyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile is CC1=C(C#N)C(c2ccccc2)C2=C(CC(C)(C)CC2=O)N1.
What is the InChIKey of 2,7,7-trimethyl-5-oxo-4-phenyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is VLEZVELXWQAPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O/c1-12-14(11-20)17(13-7-5-4-6-8-13)18-15(21-12)9-19(2,3)10-16(18)22/h4-8,17,21H,9-10H2,1-3H3.
What are the key properties of 2,7,7-trimethyl-5-oxo-4-phenyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
2,7,7-trimethyl-5-oxo-4-phenyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 292.38 g/mol, XLogP of 3.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7,7-trimethyl-5-oxo-4-phenyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 612115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).