4-hydroxy-1-methyl-4-propan-2-ylcyclohexane-1-carbonitrile

C11H19NO — CID 159986095

IUPAC4-hydroxy-1-methyl-4-propan-2-ylcyclohexane-1-carbonitrile
SMILESCC(C)C1(O)CCC(C)(C#N)CC1
InChIInChI=1S/C11H19NO/c1-9(2)11(13)6-4-10(3,8-12)5-7-11/h9,13H,4-7H2,1-3H3
InChIKeyXNGATVWPERUHDP-UHFFFAOYSA-N
MW181.28 g/mol
LogP2.48
Rot. Bonds1

About 4-hydroxy-1-methyl-4-propan-2-ylcyclohexane-1-carbonitrile

4-hydroxy-1-methyl-4-propan-2-ylcyclohexane-1-carbonitrile (PubChem CID 159986095) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 4-hydroxy-1-methyl-4-propan-2-ylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-hydroxy-1-methyl-4-propan-2-ylcyclohexane-1-carbonitrile
PubChem CID159986095
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name4-hydroxy-1-methyl-4-propan-2-ylcyclohexane-1-carbonitrile
SMILESCC(C)C1(O)CCC(C)(C#N)CC1
InChIInChI=1S/C11H19NO/c1-9(2)11(13)6-4-10(3,8-12)5-7-11/h9,13H,4-7H2,1-3H3
InChIKeyXNGATVWPERUHDP-UHFFFAOYSA-N
XLogP2.48
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-methyl-4-propan-2-ylcyclohexane-1-carbonitrile?
The IUPAC name of 4-hydroxy-1-methyl-4-propan-2-ylcyclohexane-1-carbonitrile (CID 159986095) is 4-hydroxy-1-methyl-4-propan-2-ylcyclohexane-1-carbonitrile.
What is the SMILES notation for 4-hydroxy-1-methyl-4-propan-2-ylcyclohexane-1-carbonitrile?
The canonical SMILES for 4-hydroxy-1-methyl-4-propan-2-ylcyclohexane-1-carbonitrile is CC(C)C1(O)CCC(C)(C#N)CC1.
What is the InChIKey of 4-hydroxy-1-methyl-4-propan-2-ylcyclohexane-1-carbonitrile?
The InChIKey is XNGATVWPERUHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-9(2)11(13)6-4-10(3,8-12)5-7-11/h9,13H,4-7H2,1-3H3.
What are the key properties of 4-hydroxy-1-methyl-4-propan-2-ylcyclohexane-1-carbonitrile?
4-hydroxy-1-methyl-4-propan-2-ylcyclohexane-1-carbonitrile has a molecular weight of 181.28 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-methyl-4-propan-2-ylcyclohexane-1-carbonitrile is sourced from PubChem (CID 159986095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).