(2E)-2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoic acid

C11H8N2O4 — CID 19769667

IUPAC(2E)-2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoic acid
SMILESCC(=O)/C(=C\c1cccc2nonc12)C(=O)O
InChIInChI=1S/C11H8N2O4/c1-6(14)8(11(15)16)5-7-3-2-4-9-10(7)13-17-12-9/h2-5H,1H3,(H,15,16)/b8-5+
InChIKeyLIEBMWXMZNMXLW-VMPITWQZSA-N
MW232.20 g/mol
LogP1.28
Rot. Bonds3

About (2E)-2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoic acid

(2E)-2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoic acid (PubChem CID 19769667) has the molecular formula C11H8N2O4 and a molecular weight of 232.20 g/mol. Its IUPAC name is (2E)-2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoic acid.

Molecular Properties

Compound Name(2E)-2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoic acid
PubChem CID19769667
Molecular FormulaC11H8N2O4
Molecular Weight232.20 g/mol
Exact Mass232.05
IUPAC Name(2E)-2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoic acid
SMILESCC(=O)/C(=C\c1cccc2nonc12)C(=O)O
InChIInChI=1S/C11H8N2O4/c1-6(14)8(11(15)16)5-7-3-2-4-9-10(7)13-17-12-9/h2-5H,1H3,(H,15,16)/b8-5+
InChIKeyLIEBMWXMZNMXLW-VMPITWQZSA-N
XLogP1.28
TPSA93.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.20
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2E)-2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoic 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-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoic acid?
The IUPAC name of (2E)-2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoic acid (CID 19769667) is (2E)-2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoic acid.
What is the SMILES notation for (2E)-2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoic acid?
The canonical SMILES for (2E)-2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoic acid is CC(=O)/C(=C\c1cccc2nonc12)C(=O)O.
What is the InChIKey of (2E)-2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoic acid?
The InChIKey is LIEBMWXMZNMXLW-VMPITWQZSA-N. The full InChI is InChI=1S/C11H8N2O4/c1-6(14)8(11(15)16)5-7-3-2-4-9-10(7)13-17-12-9/h2-5H,1H3,(H,15,16)/b8-5+.
What are the key properties of (2E)-2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoic acid?
(2E)-2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoic acid has a molecular weight of 232.20 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoic acid is sourced from PubChem (CID 19769667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).