oxane-3-carbonitrile

C6H9NO — CID 56829049

IUPACoxane-3-carbonitrile
SMILESN#CC1CCCOC1
InChIInChI=1S/C6H9NO/c7-4-6-2-1-3-8-5-6/h6H,1-3,5H2
InChIKeyLNJVMGVIXGCIEY-UHFFFAOYSA-N
MW111.14 g/mol
LogP0.94
Rot. Bonds

About oxane-3-carbonitrile

oxane-3-carbonitrile (PubChem CID 56829049) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is oxane-3-carbonitrile.

Molecular Properties

Compound Nameoxane-3-carbonitrile
PubChem CID56829049
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC Nameoxane-3-carbonitrile
SMILESN#CC1CCCOC1
InChIInChI=1S/C6H9NO/c7-4-6-2-1-3-8-5-6/h6H,1-3,5H2
InChIKeyLNJVMGVIXGCIEY-UHFFFAOYSA-N
XLogP0.94
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.14
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of oxane-3-carbonitrile?
The IUPAC name of oxane-3-carbonitrile (CID 56829049) is oxane-3-carbonitrile.
What is the SMILES notation for oxane-3-carbonitrile?
The canonical SMILES for oxane-3-carbonitrile is N#CC1CCCOC1.
What is the InChIKey of oxane-3-carbonitrile?
The InChIKey is LNJVMGVIXGCIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO/c7-4-6-2-1-3-8-5-6/h6H,1-3,5H2.
What are the key properties of oxane-3-carbonitrile?
oxane-3-carbonitrile has a molecular weight of 111.14 g/mol, XLogP of 0.94, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for oxane-3-carbonitrile is sourced from PubChem (CID 56829049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).