5-ethyl-2-oxooxolane-3-carbonitrile

C7H9NO2 — CID 13130972

IUPAC5-ethyl-2-oxooxolane-3-carbonitrile
SMILESCCC1CC(C#N)C(=O)O1
InChIInChI=1S/C7H9NO2/c1-2-6-3-5(4-8)7(9)10-6/h5-6H,2-3H2,1H3
InChIKeyMGRNBZAPVJDUET-UHFFFAOYSA-N
MW139.15 g/mol
LogP0.85
Rot. Bonds1

About 5-ethyl-2-oxooxolane-3-carbonitrile

5-ethyl-2-oxooxolane-3-carbonitrile (PubChem CID 13130972) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is 5-ethyl-2-oxooxolane-3-carbonitrile.

Molecular Properties

Compound Name5-ethyl-2-oxooxolane-3-carbonitrile
PubChem CID13130972
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name5-ethyl-2-oxooxolane-3-carbonitrile
SMILESCCC1CC(C#N)C(=O)O1
InChIInChI=1S/C7H9NO2/c1-2-6-3-5(4-8)7(9)10-6/h5-6H,2-3H2,1H3
InChIKeyMGRNBZAPVJDUET-UHFFFAOYSA-N
XLogP0.85
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,5R)-5-ethyl-2-oxooxolane-3-carbaldehyde
CID 45083464
(4R)-4-ethyloxetan-2-one
CID 14325240
acetonitrile;5-ethyloxolan-2-one
CID 174800937
(3R,6R)-3,6-diethyloxan-2-one
CID 129383113
CID 59787842
CID 59787842
4,8-diethyl-1,5-dioxocane-2,6-dione
CID 171057524
6-ethyl-4-hydroxyoxan-2-one
CID 20679563
(4S,6R)-6-ethyl-4-methyloxan-2-one
CID 90453462
(3S,5R)-5-ethyl-3-(2-trimethylsilyloxypropan-2-yl)oxolan-2-one
CID 158878299
3-(2,2-diphenylethyl)-5-ethyloxolan-2-one
CID 150618928
2-oxo-5-thiophen-2-yloxolane-3-carbonitrile
CID 82125687
(5-ethyl-2-oxooxolan-3-yl) prop-2-enoate
CID 151484441

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-oxooxolane-3-carbonitrile?
The IUPAC name of 5-ethyl-2-oxooxolane-3-carbonitrile (CID 13130972) is 5-ethyl-2-oxooxolane-3-carbonitrile.
What is the SMILES notation for 5-ethyl-2-oxooxolane-3-carbonitrile?
The canonical SMILES for 5-ethyl-2-oxooxolane-3-carbonitrile is CCC1CC(C#N)C(=O)O1.
What is the InChIKey of 5-ethyl-2-oxooxolane-3-carbonitrile?
The InChIKey is MGRNBZAPVJDUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2/c1-2-6-3-5(4-8)7(9)10-6/h5-6H,2-3H2,1H3.
What are the key properties of 5-ethyl-2-oxooxolane-3-carbonitrile?
5-ethyl-2-oxooxolane-3-carbonitrile has a molecular weight of 139.15 g/mol, XLogP of 0.85, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-oxooxolane-3-carbonitrile is sourced from PubChem (CID 13130972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).