5-O-ethyl 1-O-methyl 4-hydroxy-2-(4-isocyanophenyl)-6-oxo-3H-pyridazine-1,5-dicarboxylate

C16H15N3O6 — CID 177068593

IUPAC5-O-ethyl 1-O-methyl 4-hydroxy-2-(4-isocyanophenyl)-6-oxo-3H-pyridazine-1,5-dicarboxylate
SMILES[C-]#[N+]c1ccc(N2CC(O)=C(C(=O)OCC)C(=O)N2C(=O)OC)cc1
InChIInChI=1S/C16H15N3O6/c1-4-25-15(22)13-12(20)9-18(19(14(13)21)16(23)24-3)11-7-5-10(17-2)6-8-11/h5-8,20H,4,9H2,1,3H3
InChIKeyPOGHHVHXFPPBGO-UHFFFAOYSA-N
MW345.31 g/mol
LogP1.94
Rot. Bonds3

About 5-O-ethyl 1-O-methyl 4-hydroxy-2-(4-isocyanophenyl)-6-oxo-3H-pyridazine-1,5-dicarboxylate

5-O-ethyl 1-O-methyl 4-hydroxy-2-(4-isocyanophenyl)-6-oxo-3H-pyridazine-1,5-dicarboxylate (PubChem CID 177068593) has the molecular formula C16H15N3O6 and a molecular weight of 345.31 g/mol. Its IUPAC name is 5-O-ethyl 1-O-methyl 4-hydroxy-2-(4-isocyanophenyl)-6-oxo-3H-pyridazine-1,5-dicarboxylate.

Molecular Properties

Compound Name5-O-ethyl 1-O-methyl 4-hydroxy-2-(4-isocyanophenyl)-6-oxo-3H-pyridazine-1,5-dicarboxylate
PubChem CID177068593
Molecular FormulaC16H15N3O6
Molecular Weight345.31 g/mol
Exact Mass345.10
IUPAC Name5-O-ethyl 1-O-methyl 4-hydroxy-2-(4-isocyanophenyl)-6-oxo-3H-pyridazine-1,5-dicarboxylate
SMILES[C-]#[N+]c1ccc(N2CC(O)=C(C(=O)OCC)C(=O)N2C(=O)OC)cc1
InChIInChI=1S/C16H15N3O6/c1-4-25-15(22)13-12(20)9-18(19(14(13)21)16(23)24-3)11-7-5-10(17-2)6-8-11/h5-8,20H,4,9H2,1,3H3
InChIKeyPOGHHVHXFPPBGO-UHFFFAOYSA-N
XLogP1.94
TPSA100.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 1-O-methyl 4-hydroxy-2-(4-isocyanophenyl)-6-oxo-3H-pyridazine-1,5-dicarboxylate?
The IUPAC name of 5-O-ethyl 1-O-methyl 4-hydroxy-2-(4-isocyanophenyl)-6-oxo-3H-pyridazine-1,5-dicarboxylate (CID 177068593) is 5-O-ethyl 1-O-methyl 4-hydroxy-2-(4-isocyanophenyl)-6-oxo-3H-pyridazine-1,5-dicarboxylate.
What is the SMILES notation for 5-O-ethyl 1-O-methyl 4-hydroxy-2-(4-isocyanophenyl)-6-oxo-3H-pyridazine-1,5-dicarboxylate?
The canonical SMILES for 5-O-ethyl 1-O-methyl 4-hydroxy-2-(4-isocyanophenyl)-6-oxo-3H-pyridazine-1,5-dicarboxylate is [C-]#[N+]c1ccc(N2CC(O)=C(C(=O)OCC)C(=O)N2C(=O)OC)cc1.
What is the InChIKey of 5-O-ethyl 1-O-methyl 4-hydroxy-2-(4-isocyanophenyl)-6-oxo-3H-pyridazine-1,5-dicarboxylate?
The InChIKey is POGHHVHXFPPBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O6/c1-4-25-15(22)13-12(20)9-18(19(14(13)21)16(23)24-3)11-7-5-10(17-2)6-8-11/h5-8,20H,4,9H2,1,3H3.
What are the key properties of 5-O-ethyl 1-O-methyl 4-hydroxy-2-(4-isocyanophenyl)-6-oxo-3H-pyridazine-1,5-dicarboxylate?
5-O-ethyl 1-O-methyl 4-hydroxy-2-(4-isocyanophenyl)-6-oxo-3H-pyridazine-1,5-dicarboxylate has a molecular weight of 345.31 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 1-O-methyl 4-hydroxy-2-(4-isocyanophenyl)-6-oxo-3H-pyridazine-1,5-dicarboxylate is sourced from PubChem (CID 177068593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).