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

C10H17NO — CID 79118602

IUPAC2-(1-hydroxy-2,4-dimethylcyclohexyl)acetonitrile
SMILESCC1CCC(O)(CC#N)C(C)C1
InChIInChI=1S/C10H17NO/c1-8-3-4-10(12,5-6-11)9(2)7-8/h8-9,12H,3-5,7H2,1-2H3
InChIKeyFJJONUNQHZEWED-UHFFFAOYSA-N
MW167.25 g/mol
LogP2.09
Rot. Bonds1

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

2-(1-hydroxy-2,4-dimethylcyclohexyl)acetonitrile (PubChem CID 79118602) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 2-(1-hydroxy-2,4-dimethylcyclohexyl)acetonitrile.

Molecular Properties

Compound Name2-(1-hydroxy-2,4-dimethylcyclohexyl)acetonitrile
PubChem CID79118602
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name2-(1-hydroxy-2,4-dimethylcyclohexyl)acetonitrile
SMILESCC1CCC(O)(CC#N)C(C)C1
InChIInChI=1S/C10H17NO/c1-8-3-4-10(12,5-6-11)9(2)7-8/h8-9,12H,3-5,7H2,1-2H3
InChIKeyFJJONUNQHZEWED-UHFFFAOYSA-N
XLogP2.09
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-2,4-dimethylcyclohexyl)acetonitrile?
The IUPAC name of 2-(1-hydroxy-2,4-dimethylcyclohexyl)acetonitrile (CID 79118602) is 2-(1-hydroxy-2,4-dimethylcyclohexyl)acetonitrile.
What is the SMILES notation for 2-(1-hydroxy-2,4-dimethylcyclohexyl)acetonitrile?
The canonical SMILES for 2-(1-hydroxy-2,4-dimethylcyclohexyl)acetonitrile is CC1CCC(O)(CC#N)C(C)C1.
What is the InChIKey of 2-(1-hydroxy-2,4-dimethylcyclohexyl)acetonitrile?
The InChIKey is FJJONUNQHZEWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-8-3-4-10(12,5-6-11)9(2)7-8/h8-9,12H,3-5,7H2,1-2H3.
What are the key properties of 2-(1-hydroxy-2,4-dimethylcyclohexyl)acetonitrile?
2-(1-hydroxy-2,4-dimethylcyclohexyl)acetonitrile has a molecular weight of 167.25 g/mol, XLogP of 2.09, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-2,4-dimethylcyclohexyl)acetonitrile is sourced from PubChem (CID 79118602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).