8-oxo-1,4-dioxaspiro[4.5]decane-3-carbonitrile

C9H11NO3 — CID 156632869

IUPAC8-oxo-1,4-dioxaspiro[4.5]decane-3-carbonitrile
SMILESN#CC1COC2(CCC(=O)CC2)O1
InChIInChI=1S/C9H11NO3/c10-5-8-6-12-9(13-8)3-1-7(11)2-4-9/h8H,1-4,6H2
InChIKeyLZRHFFMCQRRELR-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.76
Rot. Bonds

About 8-oxo-1,4-dioxaspiro[4.5]decane-3-carbonitrile

8-oxo-1,4-dioxaspiro[4.5]decane-3-carbonitrile (PubChem CID 156632869) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 8-oxo-1,4-dioxaspiro[4.5]decane-3-carbonitrile.

Molecular Properties

Compound Name8-oxo-1,4-dioxaspiro[4.5]decane-3-carbonitrile
PubChem CID156632869
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name8-oxo-1,4-dioxaspiro[4.5]decane-3-carbonitrile
SMILESN#CC1COC2(CCC(=O)CC2)O1
InChIInChI=1S/C9H11NO3/c10-5-8-6-12-9(13-8)3-1-7(11)2-4-9/h8H,1-4,6H2
InChIKeyLZRHFFMCQRRELR-UHFFFAOYSA-N
XLogP0.76
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-oxo-1,4-dioxaspiro[4.5]decane-3-carbonitrile?
The IUPAC name of 8-oxo-1,4-dioxaspiro[4.5]decane-3-carbonitrile (CID 156632869) is 8-oxo-1,4-dioxaspiro[4.5]decane-3-carbonitrile.
What is the SMILES notation for 8-oxo-1,4-dioxaspiro[4.5]decane-3-carbonitrile?
The canonical SMILES for 8-oxo-1,4-dioxaspiro[4.5]decane-3-carbonitrile is N#CC1COC2(CCC(=O)CC2)O1.
What is the InChIKey of 8-oxo-1,4-dioxaspiro[4.5]decane-3-carbonitrile?
The InChIKey is LZRHFFMCQRRELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c10-5-8-6-12-9(13-8)3-1-7(11)2-4-9/h8H,1-4,6H2.
What are the key properties of 8-oxo-1,4-dioxaspiro[4.5]decane-3-carbonitrile?
8-oxo-1,4-dioxaspiro[4.5]decane-3-carbonitrile has a molecular weight of 181.19 g/mol, XLogP of 0.76, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxo-1,4-dioxaspiro[4.5]decane-3-carbonitrile is sourced from PubChem (CID 156632869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).