oxane-4-carbonitrile

C6H9NO — CID 11815837

IUPACoxane-4-carbonitrile
SMILESN#CC1CCOCC1
InChIInChI=1S/C6H9NO/c7-5-6-1-3-8-4-2-6/h6H,1-4H2
InChIKeyRLZJFTOYCVIYLE-UHFFFAOYSA-N
MW111.14 g/mol
LogP0.94
Rot. Bonds

About oxane-4-carbonitrile

oxane-4-carbonitrile (PubChem CID 11815837) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is oxane-4-carbonitrile.

Molecular Properties

Compound Nameoxane-4-carbonitrile
PubChem CID11815837
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC Nameoxane-4-carbonitrile
SMILESN#CC1CCOCC1
InChIInChI=1S/C6H9NO/c7-5-6-1-3-8-4-2-6/h6H,1-4H2
InChIKeyRLZJFTOYCVIYLE-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-4-carbonitrile?
The IUPAC name of oxane-4-carbonitrile (CID 11815837) is oxane-4-carbonitrile.
What is the SMILES notation for oxane-4-carbonitrile?
The canonical SMILES for oxane-4-carbonitrile is N#CC1CCOCC1.
What is the InChIKey of oxane-4-carbonitrile?
The InChIKey is RLZJFTOYCVIYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO/c7-5-6-1-3-8-4-2-6/h6H,1-4H2.
What are the key properties of oxane-4-carbonitrile?
oxane-4-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-4-carbonitrile is sourced from PubChem (CID 11815837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).