3-[1-(2-hydroxy-2-methylcyclohexyl)-2,6-dimethyl-2-pyridinyl]benzonitrile

C21H26N2O — CID 175407353

IUPAC3-[1-(2-hydroxy-2-methylcyclohexyl)-2,6-dimethyl-2-pyridinyl]benzonitrile
SMILESCC1=CC=CC(C)(c2cccc(C#N)c2)N1C1CCCCC1(C)O
InChIInChI=1S/C21H26N2O/c1-16-8-7-12-20(2,18-10-6-9-17(14-18)15-22)23(16)19-11-4-5-13-21(19,3)24/h6-10,12,14,19,24H,4-5,11,13H2,1-3H3
InChIKeyXQOPLICSBFFICI-UHFFFAOYSA-N
MW322.45 g/mol
LogP4.24
Rot. Bonds2

About 3-[1-(2-hydroxy-2-methylcyclohexyl)-2,6-dimethyl-2-pyridinyl]benzonitrile

3-[1-(2-hydroxy-2-methylcyclohexyl)-2,6-dimethyl-2-pyridinyl]benzonitrile (PubChem CID 175407353) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is 3-[1-(2-hydroxy-2-methylcyclohexyl)-2,6-dimethyl-2-pyridinyl]benzonitrile.

Molecular Properties

Compound Name3-[1-(2-hydroxy-2-methylcyclohexyl)-2,6-dimethyl-2-pyridinyl]benzonitrile
PubChem CID175407353
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name3-[1-(2-hydroxy-2-methylcyclohexyl)-2,6-dimethyl-2-pyridinyl]benzonitrile
SMILESCC1=CC=CC(C)(c2cccc(C#N)c2)N1C1CCCCC1(C)O
InChIInChI=1S/C21H26N2O/c1-16-8-7-12-20(2,18-10-6-9-17(14-18)15-22)23(16)19-11-4-5-13-21(19,3)24/h6-10,12,14,19,24H,4-5,11,13H2,1-3H3
InChIKeyXQOPLICSBFFICI-UHFFFAOYSA-N
XLogP4.24
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-hydroxy-2-methylcyclohexyl)-2,6-dimethyl-2-pyridinyl]benzonitrile?
The IUPAC name of 3-[1-(2-hydroxy-2-methylcyclohexyl)-2,6-dimethyl-2-pyridinyl]benzonitrile (CID 175407353) is 3-[1-(2-hydroxy-2-methylcyclohexyl)-2,6-dimethyl-2-pyridinyl]benzonitrile.
What is the SMILES notation for 3-[1-(2-hydroxy-2-methylcyclohexyl)-2,6-dimethyl-2-pyridinyl]benzonitrile?
The canonical SMILES for 3-[1-(2-hydroxy-2-methylcyclohexyl)-2,6-dimethyl-2-pyridinyl]benzonitrile is CC1=CC=CC(C)(c2cccc(C#N)c2)N1C1CCCCC1(C)O.
What is the InChIKey of 3-[1-(2-hydroxy-2-methylcyclohexyl)-2,6-dimethyl-2-pyridinyl]benzonitrile?
The InChIKey is XQOPLICSBFFICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O/c1-16-8-7-12-20(2,18-10-6-9-17(14-18)15-22)23(16)19-11-4-5-13-21(19,3)24/h6-10,12,14,19,24H,4-5,11,13H2,1-3H3.
What are the key properties of 3-[1-(2-hydroxy-2-methylcyclohexyl)-2,6-dimethyl-2-pyridinyl]benzonitrile?
3-[1-(2-hydroxy-2-methylcyclohexyl)-2,6-dimethyl-2-pyridinyl]benzonitrile has a molecular weight of 322.45 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-hydroxy-2-methylcyclohexyl)-2,6-dimethyl-2-pyridinyl]benzonitrile is sourced from PubChem (CID 175407353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).