3-[(E)-3-chloroprop-2-enoyl]-1,3-oxazolidin-2-one

C6H6ClNO3 — CID 10931953

IUPAC3-[(E)-3-chloroprop-2-enoyl]-1,3-oxazolidin-2-one
SMILESO=C(/C=C/Cl)N1CCOC1=O
InChIInChI=1S/C6H6ClNO3/c7-2-1-5(9)8-3-4-11-6(8)10/h1-2H,3-4H2/b2-1+
InChIKeyLCDOKTZKBLKQTB-OWOJBTEDSA-N
MW175.57 g/mol
LogP0.72
Rot. Bonds1

About 3-[(E)-3-chloroprop-2-enoyl]-1,3-oxazolidin-2-one

3-[(E)-3-chloroprop-2-enoyl]-1,3-oxazolidin-2-one (PubChem CID 10931953) has the molecular formula C6H6ClNO3 and a molecular weight of 175.57 g/mol. Its IUPAC name is 3-[(E)-3-chloroprop-2-enoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[(E)-3-chloroprop-2-enoyl]-1,3-oxazolidin-2-one
PubChem CID10931953
Molecular FormulaC6H6ClNO3
Molecular Weight175.57 g/mol
Exact Mass175.00
IUPAC Name3-[(E)-3-chloroprop-2-enoyl]-1,3-oxazolidin-2-one
SMILESO=C(/C=C/Cl)N1CCOC1=O
InChIInChI=1S/C6H6ClNO3/c7-2-1-5(9)8-3-4-11-6(8)10/h1-2H,3-4H2/b2-1+
InChIKeyLCDOKTZKBLKQTB-OWOJBTEDSA-N
XLogP0.72
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.57
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-chloroprop-2-enoyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[(E)-3-chloroprop-2-enoyl]-1,3-oxazolidin-2-one (CID 10931953) is 3-[(E)-3-chloroprop-2-enoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[(E)-3-chloroprop-2-enoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[(E)-3-chloroprop-2-enoyl]-1,3-oxazolidin-2-one is O=C(/C=C/Cl)N1CCOC1=O.
What is the InChIKey of 3-[(E)-3-chloroprop-2-enoyl]-1,3-oxazolidin-2-one?
The InChIKey is LCDOKTZKBLKQTB-OWOJBTEDSA-N. The full InChI is InChI=1S/C6H6ClNO3/c7-2-1-5(9)8-3-4-11-6(8)10/h1-2H,3-4H2/b2-1+.
What are the key properties of 3-[(E)-3-chloroprop-2-enoyl]-1,3-oxazolidin-2-one?
3-[(E)-3-chloroprop-2-enoyl]-1,3-oxazolidin-2-one has a molecular weight of 175.57 g/mol, XLogP of 0.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-chloroprop-2-enoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 10931953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).