1-oxaspiro[2.4]heptane-2-carbonitrile

C7H9NO — CID 548974

IUPAC1-oxaspiro[2.4]heptane-2-carbonitrile
SMILESN#CC1OC12CCCC2
InChIInChI=1S/C7H9NO/c8-5-6-7(9-6)3-1-2-4-7/h6H,1-4H2
InChIKeyGFCYZQVCDGGQOP-UHFFFAOYSA-N
MW123.16 g/mol
LogP1.22
Rot. Bonds

About 1-oxaspiro[2.4]heptane-2-carbonitrile

1-oxaspiro[2.4]heptane-2-carbonitrile (PubChem CID 548974) has the molecular formula C7H9NO and a molecular weight of 123.16 g/mol. Its IUPAC name is 1-oxaspiro[2.4]heptane-2-carbonitrile.

Molecular Properties

Compound Name1-oxaspiro[2.4]heptane-2-carbonitrile
PubChem CID548974
Molecular FormulaC7H9NO
Molecular Weight123.16 g/mol
Exact Mass123.07
IUPAC Name1-oxaspiro[2.4]heptane-2-carbonitrile
SMILESN#CC1OC12CCCC2
InChIInChI=1S/C7H9NO/c8-5-6-7(9-6)3-1-2-4-7/h6H,1-4H2
InChIKeyGFCYZQVCDGGQOP-UHFFFAOYSA-N
XLogP1.22
TPSA36.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.16
LogP ≤ 51.22
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 1-oxaspiro[2.4]heptane-2-carbonitrile?
The IUPAC name of 1-oxaspiro[2.4]heptane-2-carbonitrile (CID 548974) is 1-oxaspiro[2.4]heptane-2-carbonitrile.
What is the SMILES notation for 1-oxaspiro[2.4]heptane-2-carbonitrile?
The canonical SMILES for 1-oxaspiro[2.4]heptane-2-carbonitrile is N#CC1OC12CCCC2.
What is the InChIKey of 1-oxaspiro[2.4]heptane-2-carbonitrile?
The InChIKey is GFCYZQVCDGGQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO/c8-5-6-7(9-6)3-1-2-4-7/h6H,1-4H2.
What are the key properties of 1-oxaspiro[2.4]heptane-2-carbonitrile?
1-oxaspiro[2.4]heptane-2-carbonitrile has a molecular weight of 123.16 g/mol, XLogP of 1.22, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxaspiro[2.4]heptane-2-carbonitrile is sourced from PubChem (CID 548974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).