(3E)-3-(3,3-dibromooxolan-2-ylidene)oxolan-2-one

C8H8Br2O3 — CID 11702344

IUPAC(3E)-3-(3,3-dibromooxolan-2-ylidene)oxolan-2-one
SMILESO=C1OCC/C1=C1\OCCC1(Br)Br
InChIInChI=1S/C8H8Br2O3/c9-8(10)2-4-12-6(8)5-1-3-13-7(5)11/h1-4H2/b6-5+
InChIKeyMNKZHXHSOQHSBQ-AATRIKPKSA-N
MW311.96 g/mol
LogP2.09
Rot. Bonds

About (3E)-3-(3,3-dibromooxolan-2-ylidene)oxolan-2-one

(3E)-3-(3,3-dibromooxolan-2-ylidene)oxolan-2-one (PubChem CID 11702344) has the molecular formula C8H8Br2O3 and a molecular weight of 311.96 g/mol. Its IUPAC name is (3E)-3-(3,3-dibromooxolan-2-ylidene)oxolan-2-one.

Molecular Properties

Compound Name(3E)-3-(3,3-dibromooxolan-2-ylidene)oxolan-2-one
PubChem CID11702344
Molecular FormulaC8H8Br2O3
Molecular Weight311.96 g/mol
Exact Mass309.88
IUPAC Name(3E)-3-(3,3-dibromooxolan-2-ylidene)oxolan-2-one
SMILESO=C1OCC/C1=C1\OCCC1(Br)Br
InChIInChI=1S/C8H8Br2O3/c9-8(10)2-4-12-6(8)5-1-3-13-7(5)11/h1-4H2/b6-5+
InChIKeyMNKZHXHSOQHSBQ-AATRIKPKSA-N
XLogP2.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.96
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2(3H)-Furanone, 3-(dihydro-2(3H)-furanylidene)dihydro-
CID 5369034
ethyl (2E)-2-(3,3-dibromooxolan-2-ylidene)propanoate
CID 11515402
ethyl (2E)-2-(3-bromooxolan-2-ylidene)propanoate
CID 11593988
ethyl (2E)-2-(3-bromooxolan-2-ylidene)butanoate
CID 11673365
(3E)-3-(3-bromooxolan-2-ylidene)oxolan-2-one
CID 11708460
(3Z)-3-(oxolan-2-ylidene)oxolan-2-one
CID 5383499
3-(Oxolan-2-ylidene)oxolan-2-one
CID 298789
(3Z)-3-(1-bromobutylidene)-4-(bromomethyl)oxolan-2-one
CID 10335660
(3Z)-3-[5-(bromomethyl)oxolan-2-ylidene]oxolan-2-one
CID 177410080

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(3,3-dibromooxolan-2-ylidene)oxolan-2-one?
The IUPAC name of (3E)-3-(3,3-dibromooxolan-2-ylidene)oxolan-2-one (CID 11702344) is (3E)-3-(3,3-dibromooxolan-2-ylidene)oxolan-2-one.
What is the SMILES notation for (3E)-3-(3,3-dibromooxolan-2-ylidene)oxolan-2-one?
The canonical SMILES for (3E)-3-(3,3-dibromooxolan-2-ylidene)oxolan-2-one is O=C1OCC/C1=C1\OCCC1(Br)Br.
What is the InChIKey of (3E)-3-(3,3-dibromooxolan-2-ylidene)oxolan-2-one?
The InChIKey is MNKZHXHSOQHSBQ-AATRIKPKSA-N. The full InChI is InChI=1S/C8H8Br2O3/c9-8(10)2-4-12-6(8)5-1-3-13-7(5)11/h1-4H2/b6-5+.
What are the key properties of (3E)-3-(3,3-dibromooxolan-2-ylidene)oxolan-2-one?
(3E)-3-(3,3-dibromooxolan-2-ylidene)oxolan-2-one has a molecular weight of 311.96 g/mol, XLogP of 2.09, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(3,3-dibromooxolan-2-ylidene)oxolan-2-one is sourced from PubChem (CID 11702344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).