2-[(6-oxo-3-phenyl-1H-pyridazin-4-yl)methylidene]propanedioic acid

C14H10N2O5 — CID 24748776

IUPAC2-[(6-oxo-3-phenyl-1H-pyridazin-4-yl)methylidene]propanedioic acid
SMILESO=C(O)C(=Cc1cc(=O)[nH]nc1-c1ccccc1)C(=O)O
InChIInChI=1S/C14H10N2O5/c17-11-7-9(6-10(13(18)19)14(20)21)12(16-15-11)8-4-2-1-3-5-8/h1-7H,(H,15,17)(H,18,19)(H,20,21)
InChIKeyPPGJTMZDPMTXDH-UHFFFAOYSA-N
MW286.24 g/mol
LogP0.99
Rot. Bonds4

About 2-[(6-oxo-3-phenyl-1H-pyridazin-4-yl)methylidene]propanedioic acid

2-[(6-oxo-3-phenyl-1H-pyridazin-4-yl)methylidene]propanedioic acid (PubChem CID 24748776) has the molecular formula C14H10N2O5 and a molecular weight of 286.24 g/mol. Its IUPAC name is 2-[(6-oxo-3-phenyl-1H-pyridazin-4-yl)methylidene]propanedioic acid.

Molecular Properties

Compound Name2-[(6-oxo-3-phenyl-1H-pyridazin-4-yl)methylidene]propanedioic acid
PubChem CID24748776
Molecular FormulaC14H10N2O5
Molecular Weight286.24 g/mol
Exact Mass286.06
IUPAC Name2-[(6-oxo-3-phenyl-1H-pyridazin-4-yl)methylidene]propanedioic acid
SMILESO=C(O)C(=Cc1cc(=O)[nH]nc1-c1ccccc1)C(=O)O
InChIInChI=1S/C14H10N2O5/c17-11-7-9(6-10(13(18)19)14(20)21)12(16-15-11)8-4-2-1-3-5-8/h1-7H,(H,15,17)(H,18,19)(H,20,21)
InChIKeyPPGJTMZDPMTXDH-UHFFFAOYSA-N
XLogP0.99
TPSA120.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-oxo-3-phenyl-1H-pyridazin-4-yl)methylidene]propanedioic acid?
The IUPAC name of 2-[(6-oxo-3-phenyl-1H-pyridazin-4-yl)methylidene]propanedioic acid (CID 24748776) is 2-[(6-oxo-3-phenyl-1H-pyridazin-4-yl)methylidene]propanedioic acid.
What is the SMILES notation for 2-[(6-oxo-3-phenyl-1H-pyridazin-4-yl)methylidene]propanedioic acid?
The canonical SMILES for 2-[(6-oxo-3-phenyl-1H-pyridazin-4-yl)methylidene]propanedioic acid is O=C(O)C(=Cc1cc(=O)[nH]nc1-c1ccccc1)C(=O)O.
What is the InChIKey of 2-[(6-oxo-3-phenyl-1H-pyridazin-4-yl)methylidene]propanedioic acid?
The InChIKey is PPGJTMZDPMTXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O5/c17-11-7-9(6-10(13(18)19)14(20)21)12(16-15-11)8-4-2-1-3-5-8/h1-7H,(H,15,17)(H,18,19)(H,20,21).
What are the key properties of 2-[(6-oxo-3-phenyl-1H-pyridazin-4-yl)methylidene]propanedioic acid?
2-[(6-oxo-3-phenyl-1H-pyridazin-4-yl)methylidene]propanedioic acid has a molecular weight of 286.24 g/mol, XLogP of 0.99, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-oxo-3-phenyl-1H-pyridazin-4-yl)methylidene]propanedioic acid is sourced from PubChem (CID 24748776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).