1,9-dioxaspiro[5.5]undecane-4-carbonitrile

C10H15NO2 — CID 79903637

IUPAC1,9-dioxaspiro[5.5]undecane-4-carbonitrile
SMILESN#CC1CCOC2(CCOCC2)C1
InChIInChI=1S/C10H15NO2/c11-8-9-1-4-13-10(7-9)2-5-12-6-3-10/h9H,1-7H2
InChIKeyPUJOASQSGYLMLH-UHFFFAOYSA-N
MW181.23 g/mol
LogP1.49
Rot. Bonds

About 1,9-dioxaspiro[5.5]undecane-4-carbonitrile

1,9-dioxaspiro[5.5]undecane-4-carbonitrile (PubChem CID 79903637) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is 1,9-dioxaspiro[5.5]undecane-4-carbonitrile.

Molecular Properties

Compound Name1,9-dioxaspiro[5.5]undecane-4-carbonitrile
PubChem CID79903637
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name1,9-dioxaspiro[5.5]undecane-4-carbonitrile
SMILESN#CC1CCOC2(CCOCC2)C1
InChIInChI=1S/C10H15NO2/c11-8-9-1-4-13-10(7-9)2-5-12-6-3-10/h9H,1-7H2
InChIKeyPUJOASQSGYLMLH-UHFFFAOYSA-N
XLogP1.49
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,6-dioxaspiro[4.5]decan-9-yl)piperidine-4-carbonitrile
CID 79903651
4-methyl-1,9-dioxaspiro[5.5]undecane
CID 131067264
4-iodo-1,9-dioxaspiro[5.5]undecane
CID 79923455
1,9-dioxaspiro[5.5]undecan-4-yl(trifluoro)boranuide
CID 79920073
4-(3-bromocyclopentyl)-1,9-dioxaspiro[5.5]undecane
CID 79924284
4-(3-bromocycloheptyl)-1,9-dioxaspiro[5.5]undecane
CID 79923911
1-oxaspiro[4.5]decane-8-carbonitrile
CID 67072839
N-cyclopropyl-1,9-dioxaspiro[5.5]undecan-4-amine
CID 79897682
O-(1,9-dioxaspiro[5.5]undecan-4-yl)hydroxylamine
CID 79894333
3-[1,9-dioxaspiro[5.5]undecan-4-yl(methyl)amino]propanenitrile
CID 79903565
cyclopentyl(1,9-dioxaspiro[5.5]undecan-4-yl)methanol
CID 79913146
2-ethyl-2-methyloxane-4-carbonitrile
CID 12822947

Frequently Asked Questions

What is the IUPAC name of 1,9-dioxaspiro[5.5]undecane-4-carbonitrile?
The IUPAC name of 1,9-dioxaspiro[5.5]undecane-4-carbonitrile (CID 79903637) is 1,9-dioxaspiro[5.5]undecane-4-carbonitrile.
What is the SMILES notation for 1,9-dioxaspiro[5.5]undecane-4-carbonitrile?
The canonical SMILES for 1,9-dioxaspiro[5.5]undecane-4-carbonitrile is N#CC1CCOC2(CCOCC2)C1.
What is the InChIKey of 1,9-dioxaspiro[5.5]undecane-4-carbonitrile?
The InChIKey is PUJOASQSGYLMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c11-8-9-1-4-13-10(7-9)2-5-12-6-3-10/h9H,1-7H2.
What are the key properties of 1,9-dioxaspiro[5.5]undecane-4-carbonitrile?
1,9-dioxaspiro[5.5]undecane-4-carbonitrile has a molecular weight of 181.23 g/mol, XLogP of 1.49, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-dioxaspiro[5.5]undecane-4-carbonitrile is sourced from PubChem (CID 79903637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).