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

C10H15NO — CID 130541974

IUPAC5,7-dimethyl-1-oxaspiro[2.5]octane-2-carbonitrile
SMILESCC1CC(C)CC2(C1)OC2C#N
InChIInChI=1S/C10H15NO/c1-7-3-8(2)5-10(4-7)9(6-11)12-10/h7-9H,3-5H2,1-2H3
InChIKeyIGBHMCIIZZANFI-UHFFFAOYSA-N
MW165.24 g/mol
LogP2.10
Rot. Bonds

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

5,7-dimethyl-1-oxaspiro[2.5]octane-2-carbonitrile (PubChem CID 130541974) has the molecular formula C10H15NO and a molecular weight of 165.24 g/mol. Its IUPAC name is 5,7-dimethyl-1-oxaspiro[2.5]octane-2-carbonitrile.

Molecular Properties

Compound Name5,7-dimethyl-1-oxaspiro[2.5]octane-2-carbonitrile
PubChem CID130541974
Molecular FormulaC10H15NO
Molecular Weight165.24 g/mol
Exact Mass165.12
IUPAC Name5,7-dimethyl-1-oxaspiro[2.5]octane-2-carbonitrile
SMILESCC1CC(C)CC2(C1)OC2C#N
InChIInChI=1S/C10H15NO/c1-7-3-8(2)5-10(4-7)9(6-11)12-10/h7-9H,3-5H2,1-2H3
InChIKeyIGBHMCIIZZANFI-UHFFFAOYSA-N
XLogP2.10
TPSA36.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-1-oxaspiro[2.5]octane-2-carbonitrile?
The IUPAC name of 5,7-dimethyl-1-oxaspiro[2.5]octane-2-carbonitrile (CID 130541974) is 5,7-dimethyl-1-oxaspiro[2.5]octane-2-carbonitrile.
What is the SMILES notation for 5,7-dimethyl-1-oxaspiro[2.5]octane-2-carbonitrile?
The canonical SMILES for 5,7-dimethyl-1-oxaspiro[2.5]octane-2-carbonitrile is CC1CC(C)CC2(C1)OC2C#N.
What is the InChIKey of 5,7-dimethyl-1-oxaspiro[2.5]octane-2-carbonitrile?
The InChIKey is IGBHMCIIZZANFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO/c1-7-3-8(2)5-10(4-7)9(6-11)12-10/h7-9H,3-5H2,1-2H3.
What are the key properties of 5,7-dimethyl-1-oxaspiro[2.5]octane-2-carbonitrile?
5,7-dimethyl-1-oxaspiro[2.5]octane-2-carbonitrile has a molecular weight of 165.24 g/mol, XLogP of 2.10, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-1-oxaspiro[2.5]octane-2-carbonitrile is sourced from PubChem (CID 130541974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).