methyl (2E)-2-bromo-2-(3-bromooxolan-2-ylidene)acetate

C7H8Br2O3 — CID 11702154

IUPACmethyl (2E)-2-bromo-2-(3-bromooxolan-2-ylidene)acetate
SMILESCOC(=O)/C(Br)=C1\OCCC1Br
InChIInChI=1S/C7H8Br2O3/c1-11-7(10)5(9)6-4(8)2-3-12-6/h4H,2-3H2,1H3/b6-5+
InChIKeyMWPDWGAWDFYKJB-AATRIKPKSA-N
MW299.95 g/mol
LogP1.95
Rot. Bonds1

About methyl (2E)-2-bromo-2-(3-bromooxolan-2-ylidene)acetate

methyl (2E)-2-bromo-2-(3-bromooxolan-2-ylidene)acetate (PubChem CID 11702154) has the molecular formula C7H8Br2O3 and a molecular weight of 299.95 g/mol. Its IUPAC name is methyl (2E)-2-bromo-2-(3-bromooxolan-2-ylidene)acetate.

Molecular Properties

Compound Namemethyl (2E)-2-bromo-2-(3-bromooxolan-2-ylidene)acetate
PubChem CID11702154
Molecular FormulaC7H8Br2O3
Molecular Weight299.95 g/mol
Exact Mass297.88
IUPAC Namemethyl (2E)-2-bromo-2-(3-bromooxolan-2-ylidene)acetate
SMILESCOC(=O)/C(Br)=C1\OCCC1Br
InChIInChI=1S/C7H8Br2O3/c1-11-7(10)5(9)6-4(8)2-3-12-6/h4H,2-3H2,1H3/b6-5+
InChIKeyMWPDWGAWDFYKJB-AATRIKPKSA-N
XLogP1.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.95
LogP ≤ 51.95
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

propan-2-yl (2Z)-2-bromo-2-(oxolan-2-ylidene)acetate
CID 11514317
ethyl (2E)-2-(3,3-dibromooxolan-2-ylidene)propanoate
CID 11515402
propan-2-yl (2E)-2-(3-bromooxolan-2-ylidene)acetate
CID 11543319
propan-2-yl (2E)-2-bromo-2-(3-bromooxolan-2-ylidene)acetate
CID 11544425
ethyl (2E)-2-(3-bromooxolan-2-ylidene)propanoate
CID 11593988
ethyl (2Z)-2-bromo-2-(3-bromo-3-ethyloxolan-2-ylidene)acetate
CID 11667298
ethyl (2E)-2-(3-bromooxolan-2-ylidene)butanoate
CID 11673365
Methyl Z-bromo-(dihydrofuran-2-ylidene)acetate
CID 53472062
Acetic acid,2-bromo-2-(dihydro-2(3H)-furanylidene)-,ethyl ester,(2Z)-
CID 53472063
methyl (2E)-2-(3-bromo-3-methyloxolan-2-ylidene)acetate
CID 101398461
methyl (2Z)-2-bromo-2-(3-bromo-3-methyloxolan-2-ylidene)acetate
CID 134854550
ethyl (2E)-2-bromo-2-(3-bromo-3-ethyloxolan-2-ylidene)acetate
CID 11624296

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-bromo-2-(3-bromooxolan-2-ylidene)acetate?
The IUPAC name of methyl (2E)-2-bromo-2-(3-bromooxolan-2-ylidene)acetate (CID 11702154) is methyl (2E)-2-bromo-2-(3-bromooxolan-2-ylidene)acetate.
What is the SMILES notation for methyl (2E)-2-bromo-2-(3-bromooxolan-2-ylidene)acetate?
The canonical SMILES for methyl (2E)-2-bromo-2-(3-bromooxolan-2-ylidene)acetate is COC(=O)/C(Br)=C1\OCCC1Br.
What is the InChIKey of methyl (2E)-2-bromo-2-(3-bromooxolan-2-ylidene)acetate?
The InChIKey is MWPDWGAWDFYKJB-AATRIKPKSA-N. The full InChI is InChI=1S/C7H8Br2O3/c1-11-7(10)5(9)6-4(8)2-3-12-6/h4H,2-3H2,1H3/b6-5+.
What are the key properties of methyl (2E)-2-bromo-2-(3-bromooxolan-2-ylidene)acetate?
methyl (2E)-2-bromo-2-(3-bromooxolan-2-ylidene)acetate has a molecular weight of 299.95 g/mol, XLogP of 1.95, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-bromo-2-(3-bromooxolan-2-ylidene)acetate is sourced from PubChem (CID 11702154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).