methyl (Z)-2-(2-bromoacetyl)but-2-enoate

C7H9BrO3 — CID 10130692

IUPACmethyl (Z)-2-(2-bromoacetyl)but-2-enoate
SMILESC/C=C(/C(=O)CBr)C(=O)OC
InChIInChI=1S/C7H9BrO3/c1-3-5(6(9)4-8)7(10)11-2/h3H,4H2,1-2H3/b5-3-
InChIKeyRVPDBUQTLFJPNY-HYXAFXHYSA-N
MW221.05 g/mol
LogP1.07
Rot. Bonds3

About methyl (Z)-2-(2-bromoacetyl)but-2-enoate

methyl (Z)-2-(2-bromoacetyl)but-2-enoate (PubChem CID 10130692) has the molecular formula C7H9BrO3 and a molecular weight of 221.05 g/mol. Its IUPAC name is methyl (Z)-2-(2-bromoacetyl)but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-(2-bromoacetyl)but-2-enoate
PubChem CID10130692
Molecular FormulaC7H9BrO3
Molecular Weight221.05 g/mol
Exact Mass219.97
IUPAC Namemethyl (Z)-2-(2-bromoacetyl)but-2-enoate
SMILESC/C=C(/C(=O)CBr)C(=O)OC
InChIInChI=1S/C7H9BrO3/c1-3-5(6(9)4-8)7(10)11-2/h3H,4H2,1-2H3/b5-3-
InChIKeyRVPDBUQTLFJPNY-HYXAFXHYSA-N
XLogP1.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.05
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-(2-bromoacetyl)but-2-enoate?
The IUPAC name of methyl (Z)-2-(2-bromoacetyl)but-2-enoate (CID 10130692) is methyl (Z)-2-(2-bromoacetyl)but-2-enoate.
What is the SMILES notation for methyl (Z)-2-(2-bromoacetyl)but-2-enoate?
The canonical SMILES for methyl (Z)-2-(2-bromoacetyl)but-2-enoate is C/C=C(/C(=O)CBr)C(=O)OC.
What is the InChIKey of methyl (Z)-2-(2-bromoacetyl)but-2-enoate?
The InChIKey is RVPDBUQTLFJPNY-HYXAFXHYSA-N. The full InChI is InChI=1S/C7H9BrO3/c1-3-5(6(9)4-8)7(10)11-2/h3H,4H2,1-2H3/b5-3-.
What are the key properties of methyl (Z)-2-(2-bromoacetyl)but-2-enoate?
methyl (Z)-2-(2-bromoacetyl)but-2-enoate has a molecular weight of 221.05 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-(2-bromoacetyl)but-2-enoate is sourced from PubChem (CID 10130692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).