1-(oxan-4-yl)-4-oxocyclohexane-1-carbonitrile

C12H17NO2 — CID 58380823

IUPAC1-(oxan-4-yl)-4-oxocyclohexane-1-carbonitrile
SMILESN#CC1(C2CCOCC2)CCC(=O)CC1
InChIInChI=1S/C12H17NO2/c13-9-12(5-1-11(14)2-6-12)10-3-7-15-8-4-10/h10H,1-8H2
InChIKeyQLTGGHOEKDEMIY-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.07
Rot. Bonds1

About 1-(oxan-4-yl)-4-oxocyclohexane-1-carbonitrile

1-(oxan-4-yl)-4-oxocyclohexane-1-carbonitrile (PubChem CID 58380823) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 1-(oxan-4-yl)-4-oxocyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(oxan-4-yl)-4-oxocyclohexane-1-carbonitrile
PubChem CID58380823
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name1-(oxan-4-yl)-4-oxocyclohexane-1-carbonitrile
SMILESN#CC1(C2CCOCC2)CCC(=O)CC1
InChIInChI=1S/C12H17NO2/c13-9-12(5-1-11(14)2-6-12)10-3-7-15-8-4-10/h10H,1-8H2
InChIKeyQLTGGHOEKDEMIY-UHFFFAOYSA-N
XLogP2.07
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-yl)-4-oxocyclohexane-1-carbonitrile?
The IUPAC name of 1-(oxan-4-yl)-4-oxocyclohexane-1-carbonitrile (CID 58380823) is 1-(oxan-4-yl)-4-oxocyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(oxan-4-yl)-4-oxocyclohexane-1-carbonitrile?
The canonical SMILES for 1-(oxan-4-yl)-4-oxocyclohexane-1-carbonitrile is N#CC1(C2CCOCC2)CCC(=O)CC1.
What is the InChIKey of 1-(oxan-4-yl)-4-oxocyclohexane-1-carbonitrile?
The InChIKey is QLTGGHOEKDEMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c13-9-12(5-1-11(14)2-6-12)10-3-7-15-8-4-10/h10H,1-8H2.
What are the key properties of 1-(oxan-4-yl)-4-oxocyclohexane-1-carbonitrile?
1-(oxan-4-yl)-4-oxocyclohexane-1-carbonitrile has a molecular weight of 207.27 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-yl)-4-oxocyclohexane-1-carbonitrile is sourced from PubChem (CID 58380823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).