2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedioic acid

C9H8N2O5 — CID 24750050

IUPAC2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedioic acid
SMILESCn1ncc(C=C(C(=O)O)C(=O)O)cc1=O
InChIInChI=1S/C9H8N2O5/c1-11-7(12)3-5(4-10-11)2-6(8(13)14)9(15)16/h2-4H,1H3,(H,13,14)(H,15,16)
InChIKeyFOFIERNNDFVHDI-UHFFFAOYSA-N
MW224.17 g/mol
LogP-0.67
Rot. Bonds3

About 2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedioic acid

2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedioic acid (PubChem CID 24750050) has the molecular formula C9H8N2O5 and a molecular weight of 224.17 g/mol. Its IUPAC name is 2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedioic acid.

Molecular Properties

Compound Name2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedioic acid
PubChem CID24750050
Molecular FormulaC9H8N2O5
Molecular Weight224.17 g/mol
Exact Mass224.04
IUPAC Name2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedioic acid
SMILESCn1ncc(C=C(C(=O)O)C(=O)O)cc1=O
InChIInChI=1S/C9H8N2O5/c1-11-7(12)3-5(4-10-11)2-6(8(13)14)9(15)16/h2-4H,1H3,(H,13,14)(H,15,16)
InChIKeyFOFIERNNDFVHDI-UHFFFAOYSA-N
XLogP-0.67
TPSA109.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.17
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
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 2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedioic 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 2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedioic acid?
The IUPAC name of 2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedioic acid (CID 24750050) is 2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedioic acid.
What is the SMILES notation for 2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedioic acid?
The canonical SMILES for 2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedioic acid is Cn1ncc(C=C(C(=O)O)C(=O)O)cc1=O.
What is the InChIKey of 2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedioic acid?
The InChIKey is FOFIERNNDFVHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O5/c1-11-7(12)3-5(4-10-11)2-6(8(13)14)9(15)16/h2-4H,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedioic acid?
2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedioic acid has a molecular weight of 224.17 g/mol, XLogP of -0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedioic acid is sourced from PubChem (CID 24750050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).