propan-2-yl (2E)-2-bromo-2-(3-bromooxolan-2-ylidene)acetate

C9H12Br2O3 — CID 11544425

IUPACpropan-2-yl (2E)-2-bromo-2-(3-bromooxolan-2-ylidene)acetate
SMILESCC(C)OC(=O)/C(Br)=C1\OCCC1Br
InChIInChI=1S/C9H12Br2O3/c1-5(2)14-9(12)7(11)8-6(10)3-4-13-8/h5-6H,3-4H2,1-2H3/b8-7+
InChIKeyHPQVEWFGXZRHBE-BQYQJAHWSA-N
MW328.00 g/mol
LogP2.73
Rot. Bonds2

About propan-2-yl (2E)-2-bromo-2-(3-bromooxolan-2-ylidene)acetate

propan-2-yl (2E)-2-bromo-2-(3-bromooxolan-2-ylidene)acetate (PubChem CID 11544425) has the molecular formula C9H12Br2O3 and a molecular weight of 328.00 g/mol. Its IUPAC name is propan-2-yl (2E)-2-bromo-2-(3-bromooxolan-2-ylidene)acetate.

Molecular Properties

Compound Namepropan-2-yl (2E)-2-bromo-2-(3-bromooxolan-2-ylidene)acetate
PubChem CID11544425
Molecular FormulaC9H12Br2O3
Molecular Weight328.00 g/mol
Exact Mass325.92
IUPAC Namepropan-2-yl (2E)-2-bromo-2-(3-bromooxolan-2-ylidene)acetate
SMILESCC(C)OC(=O)/C(Br)=C1\OCCC1Br
InChIInChI=1S/C9H12Br2O3/c1-5(2)14-9(12)7(11)8-6(10)3-4-13-8/h5-6H,3-4H2,1-2H3/b8-7+
InChIKeyHPQVEWFGXZRHBE-BQYQJAHWSA-N
XLogP2.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.00
LogP ≤ 52.73
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'}

Analyze propan-2-yl (2E)-2-bromo-2-(3-bromooxolan-2-ylidene)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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
ethyl 2-bromo-2-[(3R,5R)-3-bromo-5-methyloxolan-2-ylidene]acetate
CID 91266710

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2E)-2-bromo-2-(3-bromooxolan-2-ylidene)acetate?
The IUPAC name of propan-2-yl (2E)-2-bromo-2-(3-bromooxolan-2-ylidene)acetate (CID 11544425) is propan-2-yl (2E)-2-bromo-2-(3-bromooxolan-2-ylidene)acetate.
What is the SMILES notation for propan-2-yl (2E)-2-bromo-2-(3-bromooxolan-2-ylidene)acetate?
The canonical SMILES for propan-2-yl (2E)-2-bromo-2-(3-bromooxolan-2-ylidene)acetate is CC(C)OC(=O)/C(Br)=C1\OCCC1Br.
What is the InChIKey of propan-2-yl (2E)-2-bromo-2-(3-bromooxolan-2-ylidene)acetate?
The InChIKey is HPQVEWFGXZRHBE-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H12Br2O3/c1-5(2)14-9(12)7(11)8-6(10)3-4-13-8/h5-6H,3-4H2,1-2H3/b8-7+.
What are the key properties of propan-2-yl (2E)-2-bromo-2-(3-bromooxolan-2-ylidene)acetate?
propan-2-yl (2E)-2-bromo-2-(3-bromooxolan-2-ylidene)acetate has a molecular weight of 328.00 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2E)-2-bromo-2-(3-bromooxolan-2-ylidene)acetate is sourced from PubChem (CID 11544425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).