3-propanoyloxetane-3-carbonitrile

C7H9NO2 — CID 116922207

IUPAC3-propanoyloxetane-3-carbonitrile
SMILESCCC(=O)C1(C#N)COC1
InChIInChI=1S/C7H9NO2/c1-2-6(9)7(3-8)4-10-5-7/h2,4-5H2,1H3
InChIKeyWWHGCMMRNLGUSY-UHFFFAOYSA-N
MW139.15 g/mol
LogP0.51
Rot. Bonds2

About 3-propanoyloxetane-3-carbonitrile

3-propanoyloxetane-3-carbonitrile (PubChem CID 116922207) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is 3-propanoyloxetane-3-carbonitrile.

Molecular Properties

Compound Name3-propanoyloxetane-3-carbonitrile
PubChem CID116922207
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name3-propanoyloxetane-3-carbonitrile
SMILESCCC(=O)C1(C#N)COC1
InChIInChI=1S/C7H9NO2/c1-2-6(9)7(3-8)4-10-5-7/h2,4-5H2,1H3
InChIKeyWWHGCMMRNLGUSY-UHFFFAOYSA-N
XLogP0.51
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-propanoyloxetane-3-carbonitrile?
The IUPAC name of 3-propanoyloxetane-3-carbonitrile (CID 116922207) is 3-propanoyloxetane-3-carbonitrile.
What is the SMILES notation for 3-propanoyloxetane-3-carbonitrile?
The canonical SMILES for 3-propanoyloxetane-3-carbonitrile is CCC(=O)C1(C#N)COC1.
What is the InChIKey of 3-propanoyloxetane-3-carbonitrile?
The InChIKey is WWHGCMMRNLGUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2/c1-2-6(9)7(3-8)4-10-5-7/h2,4-5H2,1H3.
What are the key properties of 3-propanoyloxetane-3-carbonitrile?
3-propanoyloxetane-3-carbonitrile has a molecular weight of 139.15 g/mol, XLogP of 0.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propanoyloxetane-3-carbonitrile is sourced from PubChem (CID 116922207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).