2-(2-bromo-1-phenylethylidene)propanedioic acid

C11H9BrO4 — CID 170873772

IUPAC2-(2-bromo-1-phenylethylidene)propanedioic acid
SMILESO=C(O)C(C(=O)O)=C(CBr)c1ccccc1
InChIInChI=1S/C11H9BrO4/c12-6-8(7-4-2-1-3-5-7)9(10(13)14)11(15)16/h1-5H,6H2,(H,13,14)(H,15,16)
InChIKeyVUVYHXMZNNMHAZ-UHFFFAOYSA-N
MW285.09 g/mol
LogP2.00
Rot. Bonds4

About 2-(2-bromo-1-phenylethylidene)propanedioic acid

2-(2-bromo-1-phenylethylidene)propanedioic acid (PubChem CID 170873772) has the molecular formula C11H9BrO4 and a molecular weight of 285.09 g/mol. Its IUPAC name is 2-(2-bromo-1-phenylethylidene)propanedioic acid.

Molecular Properties

Compound Name2-(2-bromo-1-phenylethylidene)propanedioic acid
PubChem CID170873772
Molecular FormulaC11H9BrO4
Molecular Weight285.09 g/mol
Exact Mass283.97
IUPAC Name2-(2-bromo-1-phenylethylidene)propanedioic acid
SMILESO=C(O)C(C(=O)O)=C(CBr)c1ccccc1
InChIInChI=1S/C11H9BrO4/c12-6-8(7-4-2-1-3-5-7)9(10(13)14)11(15)16/h1-5H,6H2,(H,13,14)(H,15,16)
InChIKeyVUVYHXMZNNMHAZ-UHFFFAOYSA-N
XLogP2.00
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.09
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2-(2-bromo-1-phenylethylidene)propanedioic acid?
The IUPAC name of 2-(2-bromo-1-phenylethylidene)propanedioic acid (CID 170873772) is 2-(2-bromo-1-phenylethylidene)propanedioic acid.
What is the SMILES notation for 2-(2-bromo-1-phenylethylidene)propanedioic acid?
The canonical SMILES for 2-(2-bromo-1-phenylethylidene)propanedioic acid is O=C(O)C(C(=O)O)=C(CBr)c1ccccc1.
What is the InChIKey of 2-(2-bromo-1-phenylethylidene)propanedioic acid?
The InChIKey is VUVYHXMZNNMHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrO4/c12-6-8(7-4-2-1-3-5-7)9(10(13)14)11(15)16/h1-5H,6H2,(H,13,14)(H,15,16).
What are the key properties of 2-(2-bromo-1-phenylethylidene)propanedioic acid?
2-(2-bromo-1-phenylethylidene)propanedioic acid has a molecular weight of 285.09 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-1-phenylethylidene)propanedioic acid is sourced from PubChem (CID 170873772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).