3-(oxiran-2-yl)prop-2-enenitrile

C5H5NO — CID 72809967

IUPAC3-(oxiran-2-yl)prop-2-enenitrile
SMILESN#CC=CC1CO1
InChIInChI=1S/C5H5NO/c6-3-1-2-5-4-7-5/h1-2,5H,4H2
InChIKeyHYQYBISESFDJCQ-UHFFFAOYSA-N
MW95.10 g/mol
LogP0.46
Rot. Bonds1

About 3-(oxiran-2-yl)prop-2-enenitrile

3-(oxiran-2-yl)prop-2-enenitrile (PubChem CID 72809967) has the molecular formula C5H5NO and a molecular weight of 95.10 g/mol. Its IUPAC name is 3-(oxiran-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(oxiran-2-yl)prop-2-enenitrile
PubChem CID72809967
Molecular FormulaC5H5NO
Molecular Weight95.10 g/mol
Exact Mass95.04
IUPAC Name3-(oxiran-2-yl)prop-2-enenitrile
SMILESN#CC=CC1CO1
InChIInChI=1S/C5H5NO/c6-3-1-2-5-4-7-5/h1-2,5H,4H2
InChIKeyHYQYBISESFDJCQ-UHFFFAOYSA-N
XLogP0.46
TPSA36.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50095.10
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(oxiran-2-yl)prop-2-enenitrile?
The IUPAC name of 3-(oxiran-2-yl)prop-2-enenitrile (CID 72809967) is 3-(oxiran-2-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(oxiran-2-yl)prop-2-enenitrile?
The canonical SMILES for 3-(oxiran-2-yl)prop-2-enenitrile is N#CC=CC1CO1.
What is the InChIKey of 3-(oxiran-2-yl)prop-2-enenitrile?
The InChIKey is HYQYBISESFDJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO/c6-3-1-2-5-4-7-5/h1-2,5H,4H2.
What are the key properties of 3-(oxiran-2-yl)prop-2-enenitrile?
3-(oxiran-2-yl)prop-2-enenitrile has a molecular weight of 95.10 g/mol, XLogP of 0.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxiran-2-yl)prop-2-enenitrile is sourced from PubChem (CID 72809967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).