2-[5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-oxo-1-pyridinyl]acetonitrile

C15H16N2O3 — CID 87134664

IUPAC2-[5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-oxo-1-pyridinyl]acetonitrile
SMILESN#CCn1cc(C2=CCC3(CC2)OCCO3)ccc1=O
InChIInChI=1S/C15H16N2O3/c16-7-8-17-11-13(1-2-14(17)18)12-3-5-15(6-4-12)19-9-10-20-15/h1-3,11H,4-6,8-10H2
InChIKeyJSFYHRSFIIRNRM-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.68
Rot. Bonds2

About 2-[5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-oxo-1-pyridinyl]acetonitrile

2-[5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-oxo-1-pyridinyl]acetonitrile (PubChem CID 87134664) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 2-[5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-oxo-1-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-oxo-1-pyridinyl]acetonitrile
PubChem CID87134664
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name2-[5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-oxo-1-pyridinyl]acetonitrile
SMILESN#CCn1cc(C2=CCC3(CC2)OCCO3)ccc1=O
InChIInChI=1S/C15H16N2O3/c16-7-8-17-11-13(1-2-14(17)18)12-3-5-15(6-4-12)19-9-10-20-15/h1-3,11H,4-6,8-10H2
InChIKeyJSFYHRSFIIRNRM-UHFFFAOYSA-N
XLogP1.68
TPSA64.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-oxo-1-pyridinyl]acetonitrile?
The IUPAC name of 2-[5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-oxo-1-pyridinyl]acetonitrile (CID 87134664) is 2-[5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-oxo-1-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-oxo-1-pyridinyl]acetonitrile?
The canonical SMILES for 2-[5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-oxo-1-pyridinyl]acetonitrile is N#CCn1cc(C2=CCC3(CC2)OCCO3)ccc1=O.
What is the InChIKey of 2-[5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-oxo-1-pyridinyl]acetonitrile?
The InChIKey is JSFYHRSFIIRNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c16-7-8-17-11-13(1-2-14(17)18)12-3-5-15(6-4-12)19-9-10-20-15/h1-3,11H,4-6,8-10H2.
What are the key properties of 2-[5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-oxo-1-pyridinyl]acetonitrile?
2-[5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-oxo-1-pyridinyl]acetonitrile has a molecular weight of 272.30 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-oxo-1-pyridinyl]acetonitrile is sourced from PubChem (CID 87134664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).