3-[(3,4-dimethylcyclohexyl)-hydroxymethyl]benzonitrile

C16H21NO — CID 113318860

IUPAC3-[(3,4-dimethylcyclohexyl)-hydroxymethyl]benzonitrile
SMILESCC1CCC(C(O)c2cccc(C#N)c2)CC1C
InChIInChI=1S/C16H21NO/c1-11-6-7-15(8-12(11)2)16(18)14-5-3-4-13(9-14)10-17/h3-5,9,11-12,15-16,18H,6-8H2,1-2H3
InChIKeyLWPOSTRXOXLZMO-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.66
Rot. Bonds2

About 3-[(3,4-dimethylcyclohexyl)-hydroxymethyl]benzonitrile

3-[(3,4-dimethylcyclohexyl)-hydroxymethyl]benzonitrile (PubChem CID 113318860) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is 3-[(3,4-dimethylcyclohexyl)-hydroxymethyl]benzonitrile.

Molecular Properties

Compound Name3-[(3,4-dimethylcyclohexyl)-hydroxymethyl]benzonitrile
PubChem CID113318860
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name3-[(3,4-dimethylcyclohexyl)-hydroxymethyl]benzonitrile
SMILESCC1CCC(C(O)c2cccc(C#N)c2)CC1C
InChIInChI=1S/C16H21NO/c1-11-6-7-15(8-12(11)2)16(18)14-5-3-4-13(9-14)10-17/h3-5,9,11-12,15-16,18H,6-8H2,1-2H3
InChIKeyLWPOSTRXOXLZMO-UHFFFAOYSA-N
XLogP3.66
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethylcyclohexyl)-hydroxymethyl]benzonitrile?
The IUPAC name of 3-[(3,4-dimethylcyclohexyl)-hydroxymethyl]benzonitrile (CID 113318860) is 3-[(3,4-dimethylcyclohexyl)-hydroxymethyl]benzonitrile.
What is the SMILES notation for 3-[(3,4-dimethylcyclohexyl)-hydroxymethyl]benzonitrile?
The canonical SMILES for 3-[(3,4-dimethylcyclohexyl)-hydroxymethyl]benzonitrile is CC1CCC(C(O)c2cccc(C#N)c2)CC1C.
What is the InChIKey of 3-[(3,4-dimethylcyclohexyl)-hydroxymethyl]benzonitrile?
The InChIKey is LWPOSTRXOXLZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO/c1-11-6-7-15(8-12(11)2)16(18)14-5-3-4-13(9-14)10-17/h3-5,9,11-12,15-16,18H,6-8H2,1-2H3.
What are the key properties of 3-[(3,4-dimethylcyclohexyl)-hydroxymethyl]benzonitrile?
3-[(3,4-dimethylcyclohexyl)-hydroxymethyl]benzonitrile has a molecular weight of 243.35 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethylcyclohexyl)-hydroxymethyl]benzonitrile is sourced from PubChem (CID 113318860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).