(E)-2-(bromomethyl)-3-methylbut-2-enedioic acid

C6H7BrO4 — CID 22226394

IUPAC(E)-2-(bromomethyl)-3-methylbut-2-enedioic acid
SMILESC/C(C(=O)O)=C(\CBr)C(=O)O
InChIInChI=1S/C6H7BrO4/c1-3(5(8)9)4(2-7)6(10)11/h2H2,1H3,(H,8,9)(H,10,11)/b4-3-
InChIKeyGHEFEMVMPQEOAG-ARJAWSKDSA-N
MW223.02 g/mol
LogP0.87
Rot. Bonds3

About (E)-2-(bromomethyl)-3-methylbut-2-enedioic acid

(E)-2-(bromomethyl)-3-methylbut-2-enedioic acid (PubChem CID 22226394) has the molecular formula C6H7BrO4 and a molecular weight of 223.02 g/mol. Its IUPAC name is (E)-2-(bromomethyl)-3-methylbut-2-enedioic acid.

Molecular Properties

Compound Name(E)-2-(bromomethyl)-3-methylbut-2-enedioic acid
PubChem CID22226394
Molecular FormulaC6H7BrO4
Molecular Weight223.02 g/mol
Exact Mass221.95
IUPAC Name(E)-2-(bromomethyl)-3-methylbut-2-enedioic acid
SMILESC/C(C(=O)O)=C(\CBr)C(=O)O
InChIInChI=1S/C6H7BrO4/c1-3(5(8)9)4(2-7)6(10)11/h2H2,1H3,(H,8,9)(H,10,11)/b4-3-
InChIKeyGHEFEMVMPQEOAG-ARJAWSKDSA-N
XLogP0.87
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.02
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-2-(bromomethyl)-3-methylbut-2-enedioic acid 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 (E)-2-(bromomethyl)-3-methylbut-2-enedioic acid?
The IUPAC name of (E)-2-(bromomethyl)-3-methylbut-2-enedioic acid (CID 22226394) is (E)-2-(bromomethyl)-3-methylbut-2-enedioic acid.
What is the SMILES notation for (E)-2-(bromomethyl)-3-methylbut-2-enedioic acid?
The canonical SMILES for (E)-2-(bromomethyl)-3-methylbut-2-enedioic acid is C/C(C(=O)O)=C(\CBr)C(=O)O.
What is the InChIKey of (E)-2-(bromomethyl)-3-methylbut-2-enedioic acid?
The InChIKey is GHEFEMVMPQEOAG-ARJAWSKDSA-N. The full InChI is InChI=1S/C6H7BrO4/c1-3(5(8)9)4(2-7)6(10)11/h2H2,1H3,(H,8,9)(H,10,11)/b4-3-.
What are the key properties of (E)-2-(bromomethyl)-3-methylbut-2-enedioic acid?
(E)-2-(bromomethyl)-3-methylbut-2-enedioic acid has a molecular weight of 223.02 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(bromomethyl)-3-methylbut-2-enedioic acid is sourced from PubChem (CID 22226394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).