2-(5-ethanimidoyloxolan-3-yl)acetonitrile

C8H12N2O — CID 138517574

IUPAC2-(5-ethanimidoyloxolan-3-yl)acetonitrile
SMILES[H]/N=C(\C)C1CC(CC#N)CO1
InChIInChI=1S/C8H12N2O/c1-6(10)8-4-7(2-3-9)5-11-8/h7-8,10H,2,4-5H2,1H3/b10-6+
InChIKeyVPRXARRLBSOKND-UXBLZVDNSA-N
MW152.20 g/mol
LogP1.34
Rot. Bonds2

About 2-(5-ethanimidoyloxolan-3-yl)acetonitrile

2-(5-ethanimidoyloxolan-3-yl)acetonitrile (PubChem CID 138517574) has the molecular formula C8H12N2O and a molecular weight of 152.20 g/mol. Its IUPAC name is 2-(5-ethanimidoyloxolan-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(5-ethanimidoyloxolan-3-yl)acetonitrile
PubChem CID138517574
Molecular FormulaC8H12N2O
Molecular Weight152.20 g/mol
Exact Mass152.09
IUPAC Name2-(5-ethanimidoyloxolan-3-yl)acetonitrile
SMILES[H]/N=C(\C)C1CC(CC#N)CO1
InChIInChI=1S/C8H12N2O/c1-6(10)8-4-7(2-3-9)5-11-8/h7-8,10H,2,4-5H2,1H3/b10-6+
InChIKeyVPRXARRLBSOKND-UXBLZVDNSA-N
XLogP1.34
TPSA56.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-ethanimidoyloxolan-3-yl)acetonitrile?
The IUPAC name of 2-(5-ethanimidoyloxolan-3-yl)acetonitrile (CID 138517574) is 2-(5-ethanimidoyloxolan-3-yl)acetonitrile.
What is the SMILES notation for 2-(5-ethanimidoyloxolan-3-yl)acetonitrile?
The canonical SMILES for 2-(5-ethanimidoyloxolan-3-yl)acetonitrile is [H]/N=C(\C)C1CC(CC#N)CO1.
What is the InChIKey of 2-(5-ethanimidoyloxolan-3-yl)acetonitrile?
The InChIKey is VPRXARRLBSOKND-UXBLZVDNSA-N. The full InChI is InChI=1S/C8H12N2O/c1-6(10)8-4-7(2-3-9)5-11-8/h7-8,10H,2,4-5H2,1H3/b10-6+.
What are the key properties of 2-(5-ethanimidoyloxolan-3-yl)acetonitrile?
2-(5-ethanimidoyloxolan-3-yl)acetonitrile has a molecular weight of 152.20 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethanimidoyloxolan-3-yl)acetonitrile is sourced from PubChem (CID 138517574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).