(2E)-2-[(2-bromophenyl)methylidene]pentanedioic acid

C12H11BrO4 — CID 82160261

IUPAC(2E)-2-[(2-bromophenyl)methylidene]pentanedioic acid
SMILESO=C(O)CC/C(=C\c1ccccc1Br)C(=O)O
InChIInChI=1S/C12H11BrO4/c13-10-4-2-1-3-8(10)7-9(12(16)17)5-6-11(14)15/h1-4,7H,5-6H2,(H,14,15)(H,16,17)/b9-7+
InChIKeyRPUVYKAQKDKNNB-VQHVLOKHSA-N
MW299.12 g/mol
LogP2.78
Rot. Bonds5

About (2E)-2-[(2-bromophenyl)methylidene]pentanedioic acid

(2E)-2-[(2-bromophenyl)methylidene]pentanedioic acid (PubChem CID 82160261) has the molecular formula C12H11BrO4 and a molecular weight of 299.12 g/mol. Its IUPAC name is (2E)-2-[(2-bromophenyl)methylidene]pentanedioic acid.

Molecular Properties

Compound Name(2E)-2-[(2-bromophenyl)methylidene]pentanedioic acid
PubChem CID82160261
Molecular FormulaC12H11BrO4
Molecular Weight299.12 g/mol
Exact Mass297.98
IUPAC Name(2E)-2-[(2-bromophenyl)methylidene]pentanedioic acid
SMILESO=C(O)CC/C(=C\c1ccccc1Br)C(=O)O
InChIInChI=1S/C12H11BrO4/c13-10-4-2-1-3-8(10)7-9(12(16)17)5-6-11(14)15/h1-4,7H,5-6H2,(H,14,15)(H,16,17)/b9-7+
InChIKeyRPUVYKAQKDKNNB-VQHVLOKHSA-N
XLogP2.78
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.12
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2E)-2-[(2-bromophenyl)methylidene]pentanedioic 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 (2E)-2-[(2-bromophenyl)methylidene]pentanedioic acid?
The IUPAC name of (2E)-2-[(2-bromophenyl)methylidene]pentanedioic acid (CID 82160261) is (2E)-2-[(2-bromophenyl)methylidene]pentanedioic acid.
What is the SMILES notation for (2E)-2-[(2-bromophenyl)methylidene]pentanedioic acid?
The canonical SMILES for (2E)-2-[(2-bromophenyl)methylidene]pentanedioic acid is O=C(O)CC/C(=C\c1ccccc1Br)C(=O)O.
What is the InChIKey of (2E)-2-[(2-bromophenyl)methylidene]pentanedioic acid?
The InChIKey is RPUVYKAQKDKNNB-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H11BrO4/c13-10-4-2-1-3-8(10)7-9(12(16)17)5-6-11(14)15/h1-4,7H,5-6H2,(H,14,15)(H,16,17)/b9-7+.
What are the key properties of (2E)-2-[(2-bromophenyl)methylidene]pentanedioic acid?
(2E)-2-[(2-bromophenyl)methylidene]pentanedioic acid has a molecular weight of 299.12 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2-bromophenyl)methylidene]pentanedioic acid is sourced from PubChem (CID 82160261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).