2-(3,5-dimethylcyclohexyl)oxyquinoline-4-carbonitrile

C18H20N2O — CID 64731054

IUPAC2-(3,5-dimethylcyclohexyl)oxyquinoline-4-carbonitrile
SMILESCC1CC(C)CC(Oc2cc(C#N)c3ccccc3n2)C1
InChIInChI=1S/C18H20N2O/c1-12-7-13(2)9-15(8-12)21-18-10-14(11-19)16-5-3-4-6-17(16)20-18/h3-6,10,12-13,15H,7-9H2,1-2H3
InChIKeyVHHDQEFGBZMZRL-UHFFFAOYSA-N
MW280.37 g/mol
LogP4.31
Rot. Bonds2

About 2-(3,5-dimethylcyclohexyl)oxyquinoline-4-carbonitrile

2-(3,5-dimethylcyclohexyl)oxyquinoline-4-carbonitrile (PubChem CID 64731054) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 2-(3,5-dimethylcyclohexyl)oxyquinoline-4-carbonitrile.

Molecular Properties

Compound Name2-(3,5-dimethylcyclohexyl)oxyquinoline-4-carbonitrile
PubChem CID64731054
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name2-(3,5-dimethylcyclohexyl)oxyquinoline-4-carbonitrile
SMILESCC1CC(C)CC(Oc2cc(C#N)c3ccccc3n2)C1
InChIInChI=1S/C18H20N2O/c1-12-7-13(2)9-15(8-12)21-18-10-14(11-19)16-5-3-4-6-17(16)20-18/h3-6,10,12-13,15H,7-9H2,1-2H3
InChIKeyVHHDQEFGBZMZRL-UHFFFAOYSA-N
XLogP4.31
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylcyclohexyl)oxyquinoline-4-carbonitrile?
The IUPAC name of 2-(3,5-dimethylcyclohexyl)oxyquinoline-4-carbonitrile (CID 64731054) is 2-(3,5-dimethylcyclohexyl)oxyquinoline-4-carbonitrile.
What is the SMILES notation for 2-(3,5-dimethylcyclohexyl)oxyquinoline-4-carbonitrile?
The canonical SMILES for 2-(3,5-dimethylcyclohexyl)oxyquinoline-4-carbonitrile is CC1CC(C)CC(Oc2cc(C#N)c3ccccc3n2)C1.
What is the InChIKey of 2-(3,5-dimethylcyclohexyl)oxyquinoline-4-carbonitrile?
The InChIKey is VHHDQEFGBZMZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c1-12-7-13(2)9-15(8-12)21-18-10-14(11-19)16-5-3-4-6-17(16)20-18/h3-6,10,12-13,15H,7-9H2,1-2H3.
What are the key properties of 2-(3,5-dimethylcyclohexyl)oxyquinoline-4-carbonitrile?
2-(3,5-dimethylcyclohexyl)oxyquinoline-4-carbonitrile has a molecular weight of 280.37 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylcyclohexyl)oxyquinoline-4-carbonitrile is sourced from PubChem (CID 64731054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).