(Z)-2-(bromomethyl)but-2-enedioic acid

C5H5BrO4 — CID 6449799

IUPAC(Z)-2-(bromomethyl)but-2-enedioic acid
SMILESO=C(O)/C=C(\CBr)C(=O)O
InChIInChI=1S/C5H5BrO4/c6-2-3(5(9)10)1-4(7)8/h1H,2H2,(H,7,8)(H,9,10)/b3-1+
InChIKeyVHZXZXQRRWODBC-HNQUOIGGSA-N
MW208.99 g/mol
LogP0.48
Rot. Bonds3

About (Z)-2-(bromomethyl)but-2-enedioic acid

(Z)-2-(bromomethyl)but-2-enedioic acid (PubChem CID 6449799) has the molecular formula C5H5BrO4 and a molecular weight of 208.99 g/mol. Its IUPAC name is (Z)-2-(bromomethyl)but-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2-(bromomethyl)but-2-enedioic acid
PubChem CID6449799
Molecular FormulaC5H5BrO4
Molecular Weight208.99 g/mol
Exact Mass207.94
IUPAC Name(Z)-2-(bromomethyl)but-2-enedioic acid
SMILESO=C(O)/C=C(\CBr)C(=O)O
InChIInChI=1S/C5H5BrO4/c6-2-3(5(9)10)1-4(7)8/h1H,2H2,(H,7,8)(H,9,10)/b3-1+
InChIKeyVHZXZXQRRWODBC-HNQUOIGGSA-N
XLogP0.48
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.99
LogP ≤ 50.48
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'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(bromomethyl)but-2-enedioic acid?
The IUPAC name of (Z)-2-(bromomethyl)but-2-enedioic acid (CID 6449799) is (Z)-2-(bromomethyl)but-2-enedioic acid.
What is the SMILES notation for (Z)-2-(bromomethyl)but-2-enedioic acid?
The canonical SMILES for (Z)-2-(bromomethyl)but-2-enedioic acid is O=C(O)/C=C(\CBr)C(=O)O.
What is the InChIKey of (Z)-2-(bromomethyl)but-2-enedioic acid?
The InChIKey is VHZXZXQRRWODBC-HNQUOIGGSA-N. The full InChI is InChI=1S/C5H5BrO4/c6-2-3(5(9)10)1-4(7)8/h1H,2H2,(H,7,8)(H,9,10)/b3-1+.
What are the key properties of (Z)-2-(bromomethyl)but-2-enedioic acid?
(Z)-2-(bromomethyl)but-2-enedioic acid has a molecular weight of 208.99 g/mol, XLogP of 0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(bromomethyl)but-2-enedioic acid is sourced from PubChem (CID 6449799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).