2-hydroxy-2-(4-oxocyclohexyl)acetonitrile

C8H11NO2 — CID 57465174

IUPAC2-hydroxy-2-(4-oxocyclohexyl)acetonitrile
SMILESN#CC(O)C1CCC(=O)CC1
InChIInChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h6,8,11H,1-4H2
InChIKeyZZDUQXRISJVQFC-UHFFFAOYSA-N
MW153.18 g/mol
LogP0.63
Rot. Bonds1

About 2-hydroxy-2-(4-oxocyclohexyl)acetonitrile

2-hydroxy-2-(4-oxocyclohexyl)acetonitrile (PubChem CID 57465174) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is 2-hydroxy-2-(4-oxocyclohexyl)acetonitrile.

Molecular Properties

Compound Name2-hydroxy-2-(4-oxocyclohexyl)acetonitrile
PubChem CID57465174
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name2-hydroxy-2-(4-oxocyclohexyl)acetonitrile
SMILESN#CC(O)C1CCC(=O)CC1
InChIInChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h6,8,11H,1-4H2
InChIKeyZZDUQXRISJVQFC-UHFFFAOYSA-N
XLogP0.63
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-(4-oxocyclohexyl)acetonitrile?
The IUPAC name of 2-hydroxy-2-(4-oxocyclohexyl)acetonitrile (CID 57465174) is 2-hydroxy-2-(4-oxocyclohexyl)acetonitrile.
What is the SMILES notation for 2-hydroxy-2-(4-oxocyclohexyl)acetonitrile?
The canonical SMILES for 2-hydroxy-2-(4-oxocyclohexyl)acetonitrile is N#CC(O)C1CCC(=O)CC1.
What is the InChIKey of 2-hydroxy-2-(4-oxocyclohexyl)acetonitrile?
The InChIKey is ZZDUQXRISJVQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h6,8,11H,1-4H2.
What are the key properties of 2-hydroxy-2-(4-oxocyclohexyl)acetonitrile?
2-hydroxy-2-(4-oxocyclohexyl)acetonitrile has a molecular weight of 153.18 g/mol, XLogP of 0.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-(4-oxocyclohexyl)acetonitrile is sourced from PubChem (CID 57465174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).