1-(oxiran-2-yl)prop-2-en-1-one

C5H6O2 — CID 22221739

IUPAC1-(oxiran-2-yl)prop-2-en-1-one
SMILESC=CC(=O)C1CO1
InChIInChI=1S/C5H6O2/c1-2-4(6)5-3-7-5/h2,5H,1,3H2
InChIKeyIETGWMRURXXRHH-UHFFFAOYSA-N
MW98.10 g/mol
LogP0.14
Rot. Bonds2

About 1-(oxiran-2-yl)prop-2-en-1-one

1-(oxiran-2-yl)prop-2-en-1-one (PubChem CID 22221739) has the molecular formula C5H6O2 and a molecular weight of 98.10 g/mol. Its IUPAC name is 1-(oxiran-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(oxiran-2-yl)prop-2-en-1-one
PubChem CID22221739
Molecular FormulaC5H6O2
Molecular Weight98.10 g/mol
Exact Mass98.04
IUPAC Name1-(oxiran-2-yl)prop-2-en-1-one
SMILESC=CC(=O)C1CO1
InChIInChI=1S/C5H6O2/c1-2-4(6)5-3-7-5/h2,5H,1,3H2
InChIKeyIETGWMRURXXRHH-UHFFFAOYSA-N
XLogP0.14
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.10
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(oxiran-2-yl)prop-2-en-1-one?
The IUPAC name of 1-(oxiran-2-yl)prop-2-en-1-one (CID 22221739) is 1-(oxiran-2-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(oxiran-2-yl)prop-2-en-1-one?
The canonical SMILES for 1-(oxiran-2-yl)prop-2-en-1-one is C=CC(=O)C1CO1.
What is the InChIKey of 1-(oxiran-2-yl)prop-2-en-1-one?
The InChIKey is IETGWMRURXXRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O2/c1-2-4(6)5-3-7-5/h2,5H,1,3H2.
What are the key properties of 1-(oxiran-2-yl)prop-2-en-1-one?
1-(oxiran-2-yl)prop-2-en-1-one has a molecular weight of 98.10 g/mol, XLogP of 0.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxiran-2-yl)prop-2-en-1-one is sourced from PubChem (CID 22221739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).