methyl (2Z)-2-bromo-2-(oxolan-2-ylidene)acetate

C7H9BrO3 — CID 53472062

IUPACmethyl (2Z)-2-bromo-2-(oxolan-2-ylidene)acetate
SMILESCOC(=O)/C(Br)=C1\CCCO1
InChIInChI=1S/C7H9BrO3/c1-10-7(9)6(8)5-3-2-4-11-5/h2-4H2,1H3/b6-5-
InChIKeyXFBFBSCUULNOJG-WAYWQWQTSA-N
MW221.05 g/mol
LogP1.58
Rot. Bonds1

About methyl (2Z)-2-bromo-2-(oxolan-2-ylidene)acetate

methyl (2Z)-2-bromo-2-(oxolan-2-ylidene)acetate (PubChem CID 53472062) has the molecular formula C7H9BrO3 and a molecular weight of 221.05 g/mol. Its IUPAC name is methyl (2Z)-2-bromo-2-(oxolan-2-ylidene)acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-bromo-2-(oxolan-2-ylidene)acetate
PubChem CID53472062
Molecular FormulaC7H9BrO3
Molecular Weight221.05 g/mol
Exact Mass219.97
IUPAC Namemethyl (2Z)-2-bromo-2-(oxolan-2-ylidene)acetate
SMILESCOC(=O)/C(Br)=C1\CCCO1
InChIInChI=1S/C7H9BrO3/c1-10-7(9)6(8)5-3-2-4-11-5/h2-4H2,1H3/b6-5-
InChIKeyXFBFBSCUULNOJG-WAYWQWQTSA-N
XLogP1.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.05
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (2Z)-2-bromo-2-(oxolan-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

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-bromo-2-(oxolan-2-ylidene)acetate?
The IUPAC name of methyl (2Z)-2-bromo-2-(oxolan-2-ylidene)acetate (CID 53472062) is methyl (2Z)-2-bromo-2-(oxolan-2-ylidene)acetate.
What is the SMILES notation for methyl (2Z)-2-bromo-2-(oxolan-2-ylidene)acetate?
The canonical SMILES for methyl (2Z)-2-bromo-2-(oxolan-2-ylidene)acetate is COC(=O)/C(Br)=C1\CCCO1.
What is the InChIKey of methyl (2Z)-2-bromo-2-(oxolan-2-ylidene)acetate?
The InChIKey is XFBFBSCUULNOJG-WAYWQWQTSA-N. The full InChI is InChI=1S/C7H9BrO3/c1-10-7(9)6(8)5-3-2-4-11-5/h2-4H2,1H3/b6-5-.
What are the key properties of methyl (2Z)-2-bromo-2-(oxolan-2-ylidene)acetate?
methyl (2Z)-2-bromo-2-(oxolan-2-ylidene)acetate has a molecular weight of 221.05 g/mol, XLogP of 1.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-bromo-2-(oxolan-2-ylidene)acetate is sourced from PubChem (CID 53472062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).