4-(1,2,3,6-tetrahydropyridin-4-yl)oxane-4-carbonitrile

C11H16N2O — CID 126506916

IUPAC4-(1,2,3,6-tetrahydropyridin-4-yl)oxane-4-carbonitrile
SMILESN#CC1(C2=CCNCC2)CCOCC1
InChIInChI=1S/C11H16N2O/c12-9-11(3-7-14-8-4-11)10-1-5-13-6-2-10/h1,13H,2-8H2
InChIKeyBBDZWRUHCHEGDF-UHFFFAOYSA-N
MW192.26 g/mol
LogP1.23
Rot. Bonds1

About 4-(1,2,3,6-tetrahydropyridin-4-yl)oxane-4-carbonitrile

4-(1,2,3,6-tetrahydropyridin-4-yl)oxane-4-carbonitrile (PubChem CID 126506916) has the molecular formula C11H16N2O and a molecular weight of 192.26 g/mol. Its IUPAC name is 4-(1,2,3,6-tetrahydropyridin-4-yl)oxane-4-carbonitrile.

Molecular Properties

Compound Name4-(1,2,3,6-tetrahydropyridin-4-yl)oxane-4-carbonitrile
PubChem CID126506916
Molecular FormulaC11H16N2O
Molecular Weight192.26 g/mol
Exact Mass192.13
IUPAC Name4-(1,2,3,6-tetrahydropyridin-4-yl)oxane-4-carbonitrile
SMILESN#CC1(C2=CCNCC2)CCOCC1
InChIInChI=1S/C11H16N2O/c12-9-11(3-7-14-8-4-11)10-1-5-13-6-2-10/h1,13H,2-8H2
InChIKeyBBDZWRUHCHEGDF-UHFFFAOYSA-N
XLogP1.23
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,2,3,6-tetrahydropyridin-4-yl)oxane-4-carbonitrile?
The IUPAC name of 4-(1,2,3,6-tetrahydropyridin-4-yl)oxane-4-carbonitrile (CID 126506916) is 4-(1,2,3,6-tetrahydropyridin-4-yl)oxane-4-carbonitrile.
What is the SMILES notation for 4-(1,2,3,6-tetrahydropyridin-4-yl)oxane-4-carbonitrile?
The canonical SMILES for 4-(1,2,3,6-tetrahydropyridin-4-yl)oxane-4-carbonitrile is N#CC1(C2=CCNCC2)CCOCC1.
What is the InChIKey of 4-(1,2,3,6-tetrahydropyridin-4-yl)oxane-4-carbonitrile?
The InChIKey is BBDZWRUHCHEGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O/c12-9-11(3-7-14-8-4-11)10-1-5-13-6-2-10/h1,13H,2-8H2.
What are the key properties of 4-(1,2,3,6-tetrahydropyridin-4-yl)oxane-4-carbonitrile?
4-(1,2,3,6-tetrahydropyridin-4-yl)oxane-4-carbonitrile has a molecular weight of 192.26 g/mol, XLogP of 1.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,3,6-tetrahydropyridin-4-yl)oxane-4-carbonitrile is sourced from PubChem (CID 126506916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).