3-ethyl-2-propyloxirane-2-carbonitrile

C8H13NO — CID 45120482

IUPAC3-ethyl-2-propyloxirane-2-carbonitrile
SMILESCCCC1(C#N)OC1CC
InChIInChI=1S/C8H13NO/c1-3-5-8(6-9)7(4-2)10-8/h7H,3-5H2,1-2H3
InChIKeyAVONZKKWYFHWAQ-UHFFFAOYSA-N
MW139.20 g/mol
LogP1.86
Rot. Bonds3

About 3-ethyl-2-propyloxirane-2-carbonitrile

3-ethyl-2-propyloxirane-2-carbonitrile (PubChem CID 45120482) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 3-ethyl-2-propyloxirane-2-carbonitrile.

Molecular Properties

Compound Name3-ethyl-2-propyloxirane-2-carbonitrile
PubChem CID45120482
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name3-ethyl-2-propyloxirane-2-carbonitrile
SMILESCCCC1(C#N)OC1CC
InChIInChI=1S/C8H13NO/c1-3-5-8(6-9)7(4-2)10-8/h7H,3-5H2,1-2H3
InChIKeyAVONZKKWYFHWAQ-UHFFFAOYSA-N
XLogP1.86
TPSA36.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.86
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 3-ethyl-2-propyloxirane-2-carbonitrile?
The IUPAC name of 3-ethyl-2-propyloxirane-2-carbonitrile (CID 45120482) is 3-ethyl-2-propyloxirane-2-carbonitrile.
What is the SMILES notation for 3-ethyl-2-propyloxirane-2-carbonitrile?
The canonical SMILES for 3-ethyl-2-propyloxirane-2-carbonitrile is CCCC1(C#N)OC1CC.
What is the InChIKey of 3-ethyl-2-propyloxirane-2-carbonitrile?
The InChIKey is AVONZKKWYFHWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO/c1-3-5-8(6-9)7(4-2)10-8/h7H,3-5H2,1-2H3.
What are the key properties of 3-ethyl-2-propyloxirane-2-carbonitrile?
3-ethyl-2-propyloxirane-2-carbonitrile has a molecular weight of 139.20 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-propyloxirane-2-carbonitrile is sourced from PubChem (CID 45120482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).