5,5,7,7-tetramethyl-1,6-dioxaspiro[2.4]heptane-2-carbonitrile

C10H15NO2 — CID 130541965

IUPAC5,5,7,7-tetramethyl-1,6-dioxaspiro[2.4]heptane-2-carbonitrile
SMILESCC1(C)CC2(OC2C#N)C(C)(C)O1
InChIInChI=1S/C10H15NO2/c1-8(2)6-10(7(5-11)12-10)9(3,4)13-8/h7H,6H2,1-4H3
InChIKeyAVUBTMVARHXBPI-UHFFFAOYSA-N
MW181.23 g/mol
LogP1.63
Rot. Bonds

About 5,5,7,7-tetramethyl-1,6-dioxaspiro[2.4]heptane-2-carbonitrile

5,5,7,7-tetramethyl-1,6-dioxaspiro[2.4]heptane-2-carbonitrile (PubChem CID 130541965) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is 5,5,7,7-tetramethyl-1,6-dioxaspiro[2.4]heptane-2-carbonitrile.

Molecular Properties

Compound Name5,5,7,7-tetramethyl-1,6-dioxaspiro[2.4]heptane-2-carbonitrile
PubChem CID130541965
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name5,5,7,7-tetramethyl-1,6-dioxaspiro[2.4]heptane-2-carbonitrile
SMILESCC1(C)CC2(OC2C#N)C(C)(C)O1
InChIInChI=1S/C10H15NO2/c1-8(2)6-10(7(5-11)12-10)9(3,4)13-8/h7H,6H2,1-4H3
InChIKeyAVUBTMVARHXBPI-UHFFFAOYSA-N
XLogP1.63
TPSA45.55 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 ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-(3-hydroxy-2,2,5,5-tetramethyloxolan-3-yl)acetonitrile
CID 79934497
3-methyl-3-propan-2-yloxirane-2-carbonitrile
CID 45120377
3-butyl-3-methyloxirane-2-carbonitrile
CID 130786664
2,2,5,5-tetramethyl-3-piperazin-1-yloxolane-3-carbonitrile
CID 79927837
5,7-dimethyl-1-oxaspiro[2.5]octane-2-carbonitrile
CID 130541974
1-oxaspiro[2.3]hexane-2-carbonitrile
CID 130541995
5,7-dimethyl-1,6-dioxaspiro[2.5]octane-2-carbonitrile
CID 130542002
1-(3-hydroxy-2,2,5,5-tetramethyloxolan-3-yl)-3-methylcyclohexane-1-carbonitrile
CID 79934600
3-(2-methoxyethylamino)-2,2,5,5-tetramethyloxolane-3-carbonitrile
CID 79928424
2-[methyl-(2,2,5,5-tetramethyloxolan-3-yl)amino]acetonitrile
CID 114621271
5-hydroxy-2,5-dimethyloxolane-2,4-dicarbonitrile
CID 154108400
(1R)-1-methyl-2-oxabicyclo[1.1.0]butane
CID 173021460

Frequently Asked Questions

What is the IUPAC name of 5,5,7,7-tetramethyl-1,6-dioxaspiro[2.4]heptane-2-carbonitrile?
The IUPAC name of 5,5,7,7-tetramethyl-1,6-dioxaspiro[2.4]heptane-2-carbonitrile (CID 130541965) is 5,5,7,7-tetramethyl-1,6-dioxaspiro[2.4]heptane-2-carbonitrile.
What is the SMILES notation for 5,5,7,7-tetramethyl-1,6-dioxaspiro[2.4]heptane-2-carbonitrile?
The canonical SMILES for 5,5,7,7-tetramethyl-1,6-dioxaspiro[2.4]heptane-2-carbonitrile is CC1(C)CC2(OC2C#N)C(C)(C)O1.
What is the InChIKey of 5,5,7,7-tetramethyl-1,6-dioxaspiro[2.4]heptane-2-carbonitrile?
The InChIKey is AVUBTMVARHXBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-8(2)6-10(7(5-11)12-10)9(3,4)13-8/h7H,6H2,1-4H3.
What are the key properties of 5,5,7,7-tetramethyl-1,6-dioxaspiro[2.4]heptane-2-carbonitrile?
5,5,7,7-tetramethyl-1,6-dioxaspiro[2.4]heptane-2-carbonitrile has a molecular weight of 181.23 g/mol, XLogP of 1.63, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,7,7-tetramethyl-1,6-dioxaspiro[2.4]heptane-2-carbonitrile is sourced from PubChem (CID 130541965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).