2-(1-hydroxy-4,4-dimethylcyclohexyl)propanenitrile

C11H19NO — CID 79132400

IUPAC2-(1-hydroxy-4,4-dimethylcyclohexyl)propanenitrile
SMILESCC(C#N)C1(O)CCC(C)(C)CC1
InChIInChI=1S/C11H19NO/c1-9(8-12)11(13)6-4-10(2,3)5-7-11/h9,13H,4-7H2,1-3H3
InChIKeyQYOCJCULYCSJMO-UHFFFAOYSA-N
MW181.28 g/mol
LogP2.48
Rot. Bonds1

About 2-(1-hydroxy-4,4-dimethylcyclohexyl)propanenitrile

2-(1-hydroxy-4,4-dimethylcyclohexyl)propanenitrile (PubChem CID 79132400) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 2-(1-hydroxy-4,4-dimethylcyclohexyl)propanenitrile.

Molecular Properties

Compound Name2-(1-hydroxy-4,4-dimethylcyclohexyl)propanenitrile
PubChem CID79132400
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name2-(1-hydroxy-4,4-dimethylcyclohexyl)propanenitrile
SMILESCC(C#N)C1(O)CCC(C)(C)CC1
InChIInChI=1S/C11H19NO/c1-9(8-12)11(13)6-4-10(2,3)5-7-11/h9,13H,4-7H2,1-3H3
InChIKeyQYOCJCULYCSJMO-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 2-(1-hydroxy-4,4-dimethylcyclohexyl)propanenitrile?
The IUPAC name of 2-(1-hydroxy-4,4-dimethylcyclohexyl)propanenitrile (CID 79132400) is 2-(1-hydroxy-4,4-dimethylcyclohexyl)propanenitrile.
What is the SMILES notation for 2-(1-hydroxy-4,4-dimethylcyclohexyl)propanenitrile?
The canonical SMILES for 2-(1-hydroxy-4,4-dimethylcyclohexyl)propanenitrile is CC(C#N)C1(O)CCC(C)(C)CC1.
What is the InChIKey of 2-(1-hydroxy-4,4-dimethylcyclohexyl)propanenitrile?
The InChIKey is QYOCJCULYCSJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-9(8-12)11(13)6-4-10(2,3)5-7-11/h9,13H,4-7H2,1-3H3.
What are the key properties of 2-(1-hydroxy-4,4-dimethylcyclohexyl)propanenitrile?
2-(1-hydroxy-4,4-dimethylcyclohexyl)propanenitrile 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 2-(1-hydroxy-4,4-dimethylcyclohexyl)propanenitrile is sourced from PubChem (CID 79132400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).