4-[(E)-[phenyl(pyridazin-3-yl)methylidene]amino]oxybutanoic acid

C15H15N3O3 — CID 10826989

IUPAC4-[(E)-[phenyl(pyridazin-3-yl)methylidene]amino]oxybutanoic acid
SMILESO=C(O)CCCO/N=C(\c1ccccc1)c1cccnn1
InChIInChI=1S/C15H15N3O3/c19-14(20)9-5-11-21-18-15(12-6-2-1-3-7-12)13-8-4-10-16-17-13/h1-4,6-8,10H,5,9,11H2,(H,19,20)/b18-15+
InChIKeyPOFHUHHOGPFDHK-OBGWFSINSA-N
MW285.30 g/mol
LogP2.11
Rot. Bonds7

About 4-[(E)-[phenyl(pyridazin-3-yl)methylidene]amino]oxybutanoic acid

4-[(E)-[phenyl(pyridazin-3-yl)methylidene]amino]oxybutanoic acid (PubChem CID 10826989) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is 4-[(E)-[phenyl(pyridazin-3-yl)methylidene]amino]oxybutanoic acid.

Molecular Properties

Compound Name4-[(E)-[phenyl(pyridazin-3-yl)methylidene]amino]oxybutanoic acid
PubChem CID10826989
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name4-[(E)-[phenyl(pyridazin-3-yl)methylidene]amino]oxybutanoic acid
SMILESO=C(O)CCCO/N=C(\c1ccccc1)c1cccnn1
InChIInChI=1S/C15H15N3O3/c19-14(20)9-5-11-21-18-15(12-6-2-1-3-7-12)13-8-4-10-16-17-13/h1-4,6-8,10H,5,9,11H2,(H,19,20)/b18-15+
InChIKeyPOFHUHHOGPFDHK-OBGWFSINSA-N
XLogP2.11
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[phenyl(pyridazin-3-yl)methylidene]amino]oxybutanoic acid?
The IUPAC name of 4-[(E)-[phenyl(pyridazin-3-yl)methylidene]amino]oxybutanoic acid (CID 10826989) is 4-[(E)-[phenyl(pyridazin-3-yl)methylidene]amino]oxybutanoic acid.
What is the SMILES notation for 4-[(E)-[phenyl(pyridazin-3-yl)methylidene]amino]oxybutanoic acid?
The canonical SMILES for 4-[(E)-[phenyl(pyridazin-3-yl)methylidene]amino]oxybutanoic acid is O=C(O)CCCO/N=C(\c1ccccc1)c1cccnn1.
What is the InChIKey of 4-[(E)-[phenyl(pyridazin-3-yl)methylidene]amino]oxybutanoic acid?
The InChIKey is POFHUHHOGPFDHK-OBGWFSINSA-N. The full InChI is InChI=1S/C15H15N3O3/c19-14(20)9-5-11-21-18-15(12-6-2-1-3-7-12)13-8-4-10-16-17-13/h1-4,6-8,10H,5,9,11H2,(H,19,20)/b18-15+.
What are the key properties of 4-[(E)-[phenyl(pyridazin-3-yl)methylidene]amino]oxybutanoic acid?
4-[(E)-[phenyl(pyridazin-3-yl)methylidene]amino]oxybutanoic acid has a molecular weight of 285.30 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[phenyl(pyridazin-3-yl)methylidene]amino]oxybutanoic acid is sourced from PubChem (CID 10826989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).