1-(1-hydroxy-2,2-dimethylcyclohexyl)cyclobutane-1-carbonitrile

C13H21NO — CID 79852266

IUPAC1-(1-hydroxy-2,2-dimethylcyclohexyl)cyclobutane-1-carbonitrile
SMILESCC1(C)CCCCC1(O)C1(C#N)CCC1
InChIInChI=1S/C13H21NO/c1-11(2)6-3-4-9-13(11,15)12(10-14)7-5-8-12/h15H,3-9H2,1-2H3
InChIKeyKZVBGWYQYSJSAX-UHFFFAOYSA-N
MW207.32 g/mol
LogP3.01
Rot. Bonds1

About 1-(1-hydroxy-2,2-dimethylcyclohexyl)cyclobutane-1-carbonitrile

1-(1-hydroxy-2,2-dimethylcyclohexyl)cyclobutane-1-carbonitrile (PubChem CID 79852266) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 1-(1-hydroxy-2,2-dimethylcyclohexyl)cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-(1-hydroxy-2,2-dimethylcyclohexyl)cyclobutane-1-carbonitrile
PubChem CID79852266
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name1-(1-hydroxy-2,2-dimethylcyclohexyl)cyclobutane-1-carbonitrile
SMILESCC1(C)CCCCC1(O)C1(C#N)CCC1
InChIInChI=1S/C13H21NO/c1-11(2)6-3-4-9-13(11,15)12(10-14)7-5-8-12/h15H,3-9H2,1-2H3
InChIKeyKZVBGWYQYSJSAX-UHFFFAOYSA-N
XLogP3.01
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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CID 18449571
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Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-2,2-dimethylcyclohexyl)cyclobutane-1-carbonitrile?
The IUPAC name of 1-(1-hydroxy-2,2-dimethylcyclohexyl)cyclobutane-1-carbonitrile (CID 79852266) is 1-(1-hydroxy-2,2-dimethylcyclohexyl)cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-(1-hydroxy-2,2-dimethylcyclohexyl)cyclobutane-1-carbonitrile?
The canonical SMILES for 1-(1-hydroxy-2,2-dimethylcyclohexyl)cyclobutane-1-carbonitrile is CC1(C)CCCCC1(O)C1(C#N)CCC1.
What is the InChIKey of 1-(1-hydroxy-2,2-dimethylcyclohexyl)cyclobutane-1-carbonitrile?
The InChIKey is KZVBGWYQYSJSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO/c1-11(2)6-3-4-9-13(11,15)12(10-14)7-5-8-12/h15H,3-9H2,1-2H3.
What are the key properties of 1-(1-hydroxy-2,2-dimethylcyclohexyl)cyclobutane-1-carbonitrile?
1-(1-hydroxy-2,2-dimethylcyclohexyl)cyclobutane-1-carbonitrile has a molecular weight of 207.32 g/mol, XLogP of 3.01, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-2,2-dimethylcyclohexyl)cyclobutane-1-carbonitrile is sourced from PubChem (CID 79852266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).