(3E)-3-(bromomethylidene)oxolan-2-one

C5H5BrO2 — CID 67759309

IUPAC(3E)-3-(bromomethylidene)oxolan-2-one
SMILESO=C1OCC/C1=C\Br
InChIInChI=1S/C5H5BrO2/c6-3-4-1-2-8-5(4)7/h3H,1-2H2/b4-3+
InChIKeyMULPAMMYJXDPOM-ONEGZZNKSA-N
MW177.00 g/mol
LogP1.21
Rot. Bonds

About (3E)-3-(bromomethylidene)oxolan-2-one

(3E)-3-(bromomethylidene)oxolan-2-one (PubChem CID 67759309) has the molecular formula C5H5BrO2 and a molecular weight of 177.00 g/mol. Its IUPAC name is (3E)-3-(bromomethylidene)oxolan-2-one.

Molecular Properties

Compound Name(3E)-3-(bromomethylidene)oxolan-2-one
PubChem CID67759309
Molecular FormulaC5H5BrO2
Molecular Weight177.00 g/mol
Exact Mass175.95
IUPAC Name(3E)-3-(bromomethylidene)oxolan-2-one
SMILESO=C1OCC/C1=C\Br
InChIInChI=1S/C5H5BrO2/c6-3-4-1-2-8-5(4)7/h3H,1-2H2/b4-3+
InChIKeyMULPAMMYJXDPOM-ONEGZZNKSA-N
XLogP1.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.00
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (3E)-3-(bromomethylidene)oxolan-2-one?
The IUPAC name of (3E)-3-(bromomethylidene)oxolan-2-one (CID 67759309) is (3E)-3-(bromomethylidene)oxolan-2-one.
What is the SMILES notation for (3E)-3-(bromomethylidene)oxolan-2-one?
The canonical SMILES for (3E)-3-(bromomethylidene)oxolan-2-one is O=C1OCC/C1=C\Br.
What is the InChIKey of (3E)-3-(bromomethylidene)oxolan-2-one?
The InChIKey is MULPAMMYJXDPOM-ONEGZZNKSA-N. The full InChI is InChI=1S/C5H5BrO2/c6-3-4-1-2-8-5(4)7/h3H,1-2H2/b4-3+.
What are the key properties of (3E)-3-(bromomethylidene)oxolan-2-one?
(3E)-3-(bromomethylidene)oxolan-2-one has a molecular weight of 177.00 g/mol, XLogP of 1.21, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(bromomethylidene)oxolan-2-one is sourced from PubChem (CID 67759309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).