5,7-dimethyl-1,6-dioxaspiro[2.5]octane-2-carbonitrile

C9H13NO2 — CID 130542002

IUPAC5,7-dimethyl-1,6-dioxaspiro[2.5]octane-2-carbonitrile
SMILESCC1CC2(CC(C)O1)OC2C#N
InChIInChI=1S/C9H13NO2/c1-6-3-9(4-7(2)11-6)8(5-10)12-9/h6-8H,3-4H2,1-2H3
InChIKeyXJKSZVZWJFDDPY-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.23
Rot. Bonds

About 5,7-dimethyl-1,6-dioxaspiro[2.5]octane-2-carbonitrile

5,7-dimethyl-1,6-dioxaspiro[2.5]octane-2-carbonitrile (PubChem CID 130542002) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 5,7-dimethyl-1,6-dioxaspiro[2.5]octane-2-carbonitrile.

Molecular Properties

Compound Name5,7-dimethyl-1,6-dioxaspiro[2.5]octane-2-carbonitrile
PubChem CID130542002
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name5,7-dimethyl-1,6-dioxaspiro[2.5]octane-2-carbonitrile
SMILESCC1CC2(CC(C)O1)OC2C#N
InChIInChI=1S/C9H13NO2/c1-6-3-9(4-7(2)11-6)8(5-10)12-9/h6-8H,3-4H2,1-2H3
InChIKeyXJKSZVZWJFDDPY-UHFFFAOYSA-N
XLogP1.23
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5,7-dimethyl-1,6-dioxaspiro[2.5]octane-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,7-dimethyl-1-oxaspiro[2.5]octane-2-carbonitrile
CID 130541974
1-oxaspiro[2.3]hexane-2-carbonitrile
CID 130541995
6-(trifluoromethyl)-1-oxaspiro[2.5]octane-2-carbonitrile
CID 130542062
2-(2,6-dimethylmorpholin-4-yl)propanedinitrile
CID 131018223
deuterioethane;1,6-dioxaspiro[2.5]octane-2-carbonitrile;2-(4-fluorooxan-4-yl)-2-hydroxyacetonitrile
CID 160606240
3-methyl-3-propan-2-yloxirane-2-carbonitrile
CID 45120377
3-butyl-3-methyloxirane-2-carbonitrile
CID 130786664
4,6-dimethyl-2,2-di(propan-2-yl)-1,3-dioxane
CID 70641039
(2S)-2,5-dimethyloxolane
CID 118613003
5,5,7,7-tetramethyl-1,6-dioxaspiro[2.4]heptane-2-carbonitrile
CID 130541965
2-(iodomethyl)-7,9-dimethyl-1,8-dioxaspiro[4.5]decane
CID 130582587
3-[(3aS,5S,7aS)-2-methyl-3a-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]propanenitrile
CID 143786707

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-1,6-dioxaspiro[2.5]octane-2-carbonitrile?
The IUPAC name of 5,7-dimethyl-1,6-dioxaspiro[2.5]octane-2-carbonitrile (CID 130542002) is 5,7-dimethyl-1,6-dioxaspiro[2.5]octane-2-carbonitrile.
What is the SMILES notation for 5,7-dimethyl-1,6-dioxaspiro[2.5]octane-2-carbonitrile?
The canonical SMILES for 5,7-dimethyl-1,6-dioxaspiro[2.5]octane-2-carbonitrile is CC1CC2(CC(C)O1)OC2C#N.
What is the InChIKey of 5,7-dimethyl-1,6-dioxaspiro[2.5]octane-2-carbonitrile?
The InChIKey is XJKSZVZWJFDDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-6-3-9(4-7(2)11-6)8(5-10)12-9/h6-8H,3-4H2,1-2H3.
What are the key properties of 5,7-dimethyl-1,6-dioxaspiro[2.5]octane-2-carbonitrile?
5,7-dimethyl-1,6-dioxaspiro[2.5]octane-2-carbonitrile has a molecular weight of 167.21 g/mol, XLogP of 1.23, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-1,6-dioxaspiro[2.5]octane-2-carbonitrile is sourced from PubChem (CID 130542002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).