4-(1-cyclohexyl-2-hydroxypropan-2-yl)benzonitrile

C16H21NO — CID 113318956

IUPAC4-(1-cyclohexyl-2-hydroxypropan-2-yl)benzonitrile
SMILESCC(O)(CC1CCCCC1)c1ccc(C#N)cc1
InChIInChI=1S/C16H21NO/c1-16(18,11-13-5-3-2-4-6-13)15-9-7-14(12-17)8-10-15/h7-10,13,18H,2-6,11H2,1H3
InChIKeyGBXOETASZUWXEC-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.74
Rot. Bonds3

About 4-(1-cyclohexyl-2-hydroxypropan-2-yl)benzonitrile

4-(1-cyclohexyl-2-hydroxypropan-2-yl)benzonitrile (PubChem CID 113318956) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is 4-(1-cyclohexyl-2-hydroxypropan-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(1-cyclohexyl-2-hydroxypropan-2-yl)benzonitrile
PubChem CID113318956
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name4-(1-cyclohexyl-2-hydroxypropan-2-yl)benzonitrile
SMILESCC(O)(CC1CCCCC1)c1ccc(C#N)cc1
InChIInChI=1S/C16H21NO/c1-16(18,11-13-5-3-2-4-6-13)15-9-7-14(12-17)8-10-15/h7-10,13,18H,2-6,11H2,1H3
InChIKeyGBXOETASZUWXEC-UHFFFAOYSA-N
XLogP3.74
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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CID 583335
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Frequently Asked Questions

What is the IUPAC name of 4-(1-cyclohexyl-2-hydroxypropan-2-yl)benzonitrile?
The IUPAC name of 4-(1-cyclohexyl-2-hydroxypropan-2-yl)benzonitrile (CID 113318956) is 4-(1-cyclohexyl-2-hydroxypropan-2-yl)benzonitrile.
What is the SMILES notation for 4-(1-cyclohexyl-2-hydroxypropan-2-yl)benzonitrile?
The canonical SMILES for 4-(1-cyclohexyl-2-hydroxypropan-2-yl)benzonitrile is CC(O)(CC1CCCCC1)c1ccc(C#N)cc1.
What is the InChIKey of 4-(1-cyclohexyl-2-hydroxypropan-2-yl)benzonitrile?
The InChIKey is GBXOETASZUWXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO/c1-16(18,11-13-5-3-2-4-6-13)15-9-7-14(12-17)8-10-15/h7-10,13,18H,2-6,11H2,1H3.
What are the key properties of 4-(1-cyclohexyl-2-hydroxypropan-2-yl)benzonitrile?
4-(1-cyclohexyl-2-hydroxypropan-2-yl)benzonitrile has a molecular weight of 243.35 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyclohexyl-2-hydroxypropan-2-yl)benzonitrile is sourced from PubChem (CID 113318956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).