(3E)-4-(bromomethyl)-3-(bromomethylidene)oxolan-2-one

C6H6Br2O2 — CID 10015934

IUPAC(3E)-4-(bromomethyl)-3-(bromomethylidene)oxolan-2-one
SMILESO=C1OCC(CBr)/C1=C\Br
InChIInChI=1S/C6H6Br2O2/c7-1-4-3-10-6(9)5(4)2-8/h2,4H,1,3H2/b5-2+
InChIKeyOHOKJGVHTXUSML-GORDUTHDSA-N
MW269.92 g/mol
LogP1.83
Rot. Bonds1

About (3E)-4-(bromomethyl)-3-(bromomethylidene)oxolan-2-one

(3E)-4-(bromomethyl)-3-(bromomethylidene)oxolan-2-one (PubChem CID 10015934) has the molecular formula C6H6Br2O2 and a molecular weight of 269.92 g/mol. Its IUPAC name is (3E)-4-(bromomethyl)-3-(bromomethylidene)oxolan-2-one.

Molecular Properties

Compound Name(3E)-4-(bromomethyl)-3-(bromomethylidene)oxolan-2-one
PubChem CID10015934
Molecular FormulaC6H6Br2O2
Molecular Weight269.92 g/mol
Exact Mass267.87
IUPAC Name(3E)-4-(bromomethyl)-3-(bromomethylidene)oxolan-2-one
SMILESO=C1OCC(CBr)/C1=C\Br
InChIInChI=1S/C6H6Br2O2/c7-1-4-3-10-6(9)5(4)2-8/h2,4H,1,3H2/b5-2+
InChIKeyOHOKJGVHTXUSML-GORDUTHDSA-N
XLogP1.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.92
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3E)-3-(bromomethylidene)oxolan-2-one
CID 67759309
3-(Bromomethylidene)oxolan-2-one
CID 69791283
(4S)-4-bromo-3-(bromomethylidene)oxolan-2-one
CID 90971661
4-(Bromomethylidene)-3-methyloxolan-2-one
CID 91107194
(4S)-4-(2-bromoethyl)-3-methylideneoxolan-2-one
CID 141354264
(4R)-4-(2-bromoethyl)-3-methylideneoxolan-2-one
CID 141354266
(4Z)-4-(bromomethylidene)oxolan-2-one
CID 174958555
4-(Bromomethylidene)oxolan-2-one
CID 175308920
(3Z)-3-(bromomethylidene)-4-ethenyloxolan-2-one
CID 15074849
(4S)-4-(bromomethyl)-3-methylideneoxolan-2-one
CID 101906644
(4R)-4-(bromomethyl)-3-methylideneoxolan-2-one
CID 101906645

Frequently Asked Questions

What is the IUPAC name of (3E)-4-(bromomethyl)-3-(bromomethylidene)oxolan-2-one?
The IUPAC name of (3E)-4-(bromomethyl)-3-(bromomethylidene)oxolan-2-one (CID 10015934) is (3E)-4-(bromomethyl)-3-(bromomethylidene)oxolan-2-one.
What is the SMILES notation for (3E)-4-(bromomethyl)-3-(bromomethylidene)oxolan-2-one?
The canonical SMILES for (3E)-4-(bromomethyl)-3-(bromomethylidene)oxolan-2-one is O=C1OCC(CBr)/C1=C\Br.
What is the InChIKey of (3E)-4-(bromomethyl)-3-(bromomethylidene)oxolan-2-one?
The InChIKey is OHOKJGVHTXUSML-GORDUTHDSA-N. The full InChI is InChI=1S/C6H6Br2O2/c7-1-4-3-10-6(9)5(4)2-8/h2,4H,1,3H2/b5-2+.
What are the key properties of (3E)-4-(bromomethyl)-3-(bromomethylidene)oxolan-2-one?
(3E)-4-(bromomethyl)-3-(bromomethylidene)oxolan-2-one has a molecular weight of 269.92 g/mol, XLogP of 1.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-(bromomethyl)-3-(bromomethylidene)oxolan-2-one is sourced from PubChem (CID 10015934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).