2-[(5R)-1,6-dioxo-2-oxaspiro[4.5]decan-4-yl]acetonitrile

C11H13NO3 — CID 101487887

IUPAC2-[(5R)-1,6-dioxo-2-oxaspiro[4.5]decan-4-yl]acetonitrile
SMILESN#CCC1COC(=O)[C@]12CCCCC2=O
InChIInChI=1S/C11H13NO3/c12-6-4-8-7-15-10(14)11(8)5-2-1-3-9(11)13/h8H,1-5,7H2/t8?,11-/m1/s1
InChIKeyQIWAUSZCDBMHDA-QHDYGNBISA-N
MW207.23 g/mol
LogP1.20
Rot. Bonds1

About 2-[(5R)-1,6-dioxo-2-oxaspiro[4.5]decan-4-yl]acetonitrile

2-[(5R)-1,6-dioxo-2-oxaspiro[4.5]decan-4-yl]acetonitrile (PubChem CID 101487887) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 2-[(5R)-1,6-dioxo-2-oxaspiro[4.5]decan-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[(5R)-1,6-dioxo-2-oxaspiro[4.5]decan-4-yl]acetonitrile
PubChem CID101487887
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name2-[(5R)-1,6-dioxo-2-oxaspiro[4.5]decan-4-yl]acetonitrile
SMILESN#CCC1COC(=O)[C@]12CCCCC2=O
InChIInChI=1S/C11H13NO3/c12-6-4-8-7-15-10(14)11(8)5-2-1-3-9(11)13/h8H,1-5,7H2/t8?,11-/m1/s1
InChIKeyQIWAUSZCDBMHDA-QHDYGNBISA-N
XLogP1.20
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5R)-1,6-dioxo-2-oxaspiro[4.5]decan-4-yl]acetonitrile?
The IUPAC name of 2-[(5R)-1,6-dioxo-2-oxaspiro[4.5]decan-4-yl]acetonitrile (CID 101487887) is 2-[(5R)-1,6-dioxo-2-oxaspiro[4.5]decan-4-yl]acetonitrile.
What is the SMILES notation for 2-[(5R)-1,6-dioxo-2-oxaspiro[4.5]decan-4-yl]acetonitrile?
The canonical SMILES for 2-[(5R)-1,6-dioxo-2-oxaspiro[4.5]decan-4-yl]acetonitrile is N#CCC1COC(=O)[C@]12CCCCC2=O.
What is the InChIKey of 2-[(5R)-1,6-dioxo-2-oxaspiro[4.5]decan-4-yl]acetonitrile?
The InChIKey is QIWAUSZCDBMHDA-QHDYGNBISA-N. The full InChI is InChI=1S/C11H13NO3/c12-6-4-8-7-15-10(14)11(8)5-2-1-3-9(11)13/h8H,1-5,7H2/t8?,11-/m1/s1.
What are the key properties of 2-[(5R)-1,6-dioxo-2-oxaspiro[4.5]decan-4-yl]acetonitrile?
2-[(5R)-1,6-dioxo-2-oxaspiro[4.5]decan-4-yl]acetonitrile has a molecular weight of 207.23 g/mol, XLogP of 1.20, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R)-1,6-dioxo-2-oxaspiro[4.5]decan-4-yl]acetonitrile is sourced from PubChem (CID 101487887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).