1-(1-hydroxy-2,5-dimethylcyclohexyl)cyclobutane-1-carbonitrile

C13H21NO — CID 79131972

IUPAC1-(1-hydroxy-2,5-dimethylcyclohexyl)cyclobutane-1-carbonitrile
SMILESCC1CCC(C)C(O)(C2(C#N)CCC2)C1
InChIInChI=1S/C13H21NO/c1-10-4-5-11(2)13(15,8-10)12(9-14)6-3-7-12/h10-11,15H,3-8H2,1-2H3
InChIKeyFQLRAPQOJRLAAW-UHFFFAOYSA-N
MW207.32 g/mol
LogP2.87
Rot. Bonds1

About 1-(1-hydroxy-2,5-dimethylcyclohexyl)cyclobutane-1-carbonitrile

1-(1-hydroxy-2,5-dimethylcyclohexyl)cyclobutane-1-carbonitrile (PubChem CID 79131972) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 1-(1-hydroxy-2,5-dimethylcyclohexyl)cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-(1-hydroxy-2,5-dimethylcyclohexyl)cyclobutane-1-carbonitrile
PubChem CID79131972
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name1-(1-hydroxy-2,5-dimethylcyclohexyl)cyclobutane-1-carbonitrile
SMILESCC1CCC(C)C(O)(C2(C#N)CCC2)C1
InChIInChI=1S/C13H21NO/c1-10-4-5-11(2)13(15,8-10)12(9-14)6-3-7-12/h10-11,15H,3-8H2,1-2H3
InChIKeyFQLRAPQOJRLAAW-UHFFFAOYSA-N
XLogP2.87
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 ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-hydroxy-2,4-dimethylcyclohexyl)cycloheptane-1-carbonitrile
CID 79132636
1-(1-hydroxy-2,4,4-trimethylcyclopentyl)-3-methylcyclohexane-1-carbonitrile
CID 106664439
1-(4-hydroxy-3-methyloxan-4-yl)cyclobutane-1-carbonitrile
CID 130491628
1-(1-hydroxy-2,4,4-trimethylcyclopentyl)-4,4-dimethylcyclohexane-1-carbonitrile
CID 106664431
1-(1-hydroxy-3-methylcyclobutyl)cyclopropane-1-carbonitrile
CID 130513311
3-ethyl-1-(1-hydroxy-2-methylcyclohexyl)cyclopentane-1-carbonitrile
CID 79130260
1-(cyclopentylamino)-2,5-dimethylcyclohexane-1-carbonitrile
CID 64755960
1-(1-hydroxy-4-propan-2-ylcyclohexyl)cyclobutane-1-carbonitrile
CID 79129220
1-(1-hydroxy-3-propan-2-ylcyclobutyl)cyclobutane-1-carbonitrile
CID 103565491
1-(1-hydroxy-2,3,5,6,7,8-hexahydropyrrolizin-1-yl)-3-methylcyclopentane-1-carbonitrile
CID 82855550
1-(3-hydroxy-2,2,5,5-tetramethyloxolan-3-yl)-3-methylcyclohexane-1-carbonitrile
CID 79934600
2,5-dimethylcyclohexane-1,1-diol
CID 147718738

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-2,5-dimethylcyclohexyl)cyclobutane-1-carbonitrile?
The IUPAC name of 1-(1-hydroxy-2,5-dimethylcyclohexyl)cyclobutane-1-carbonitrile (CID 79131972) is 1-(1-hydroxy-2,5-dimethylcyclohexyl)cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-(1-hydroxy-2,5-dimethylcyclohexyl)cyclobutane-1-carbonitrile?
The canonical SMILES for 1-(1-hydroxy-2,5-dimethylcyclohexyl)cyclobutane-1-carbonitrile is CC1CCC(C)C(O)(C2(C#N)CCC2)C1.
What is the InChIKey of 1-(1-hydroxy-2,5-dimethylcyclohexyl)cyclobutane-1-carbonitrile?
The InChIKey is FQLRAPQOJRLAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO/c1-10-4-5-11(2)13(15,8-10)12(9-14)6-3-7-12/h10-11,15H,3-8H2,1-2H3.
What are the key properties of 1-(1-hydroxy-2,5-dimethylcyclohexyl)cyclobutane-1-carbonitrile?
1-(1-hydroxy-2,5-dimethylcyclohexyl)cyclobutane-1-carbonitrile has a molecular weight of 207.32 g/mol, XLogP of 2.87, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-2,5-dimethylcyclohexyl)cyclobutane-1-carbonitrile is sourced from PubChem (CID 79131972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).