1-cyanoethyl oxetane-3-carboxylate

C7H9NO3 — CID 130754671

IUPAC1-cyanoethyl oxetane-3-carboxylate
SMILESCC(C#N)OC(=O)C1COC1
InChIInChI=1S/C7H9NO3/c1-5(2-8)11-7(9)6-3-10-4-6/h5-6H,3-4H2,1H3
InChIKeyUNSDUMTVGBHCMJ-UHFFFAOYSA-N
MW155.15 g/mol
LogP0.09
Rot. Bonds2

About 1-cyanoethyl oxetane-3-carboxylate

1-cyanoethyl oxetane-3-carboxylate (PubChem CID 130754671) has the molecular formula C7H9NO3 and a molecular weight of 155.15 g/mol. Its IUPAC name is 1-cyanoethyl oxetane-3-carboxylate.

Molecular Properties

Compound Name1-cyanoethyl oxetane-3-carboxylate
PubChem CID130754671
Molecular FormulaC7H9NO3
Molecular Weight155.15 g/mol
Exact Mass155.06
IUPAC Name1-cyanoethyl oxetane-3-carboxylate
SMILESCC(C#N)OC(=O)C1COC1
InChIInChI=1S/C7H9NO3/c1-5(2-8)11-7(9)6-3-10-4-6/h5-6H,3-4H2,1H3
InChIKeyUNSDUMTVGBHCMJ-UHFFFAOYSA-N
XLogP0.09
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.15
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyanoethyl oxetane-3-carboxylate?
The IUPAC name of 1-cyanoethyl oxetane-3-carboxylate (CID 130754671) is 1-cyanoethyl oxetane-3-carboxylate.
What is the SMILES notation for 1-cyanoethyl oxetane-3-carboxylate?
The canonical SMILES for 1-cyanoethyl oxetane-3-carboxylate is CC(C#N)OC(=O)C1COC1.
What is the InChIKey of 1-cyanoethyl oxetane-3-carboxylate?
The InChIKey is UNSDUMTVGBHCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3/c1-5(2-8)11-7(9)6-3-10-4-6/h5-6H,3-4H2,1H3.
What are the key properties of 1-cyanoethyl oxetane-3-carboxylate?
1-cyanoethyl oxetane-3-carboxylate has a molecular weight of 155.15 g/mol, XLogP of 0.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyanoethyl oxetane-3-carboxylate is sourced from PubChem (CID 130754671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).