ethyl 4-hydroxy-2-(4-isocyanophenyl)-6-oxo-1,3-dihydropyridazine-5-carboxylate

C14H13N3O4 — CID 177068594

IUPACethyl 4-hydroxy-2-(4-isocyanophenyl)-6-oxo-1,3-dihydropyridazine-5-carboxylate
SMILES[C-]#[N+]c1ccc(N2CC(O)=C(C(=O)OCC)C(=O)N2)cc1
InChIInChI=1S/C14H13N3O4/c1-3-21-14(20)12-11(18)8-17(16-13(12)19)10-6-4-9(15-2)5-7-10/h4-7,18H,3,8H2,1H3,(H,16,19)
InChIKeyBMLHXMZZSCWEMJ-UHFFFAOYSA-N
MW287.28 g/mol
LogP1.46
Rot. Bonds3

About ethyl 4-hydroxy-2-(4-isocyanophenyl)-6-oxo-1,3-dihydropyridazine-5-carboxylate

ethyl 4-hydroxy-2-(4-isocyanophenyl)-6-oxo-1,3-dihydropyridazine-5-carboxylate (PubChem CID 177068594) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is ethyl 4-hydroxy-2-(4-isocyanophenyl)-6-oxo-1,3-dihydropyridazine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-2-(4-isocyanophenyl)-6-oxo-1,3-dihydropyridazine-5-carboxylate
PubChem CID177068594
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Nameethyl 4-hydroxy-2-(4-isocyanophenyl)-6-oxo-1,3-dihydropyridazine-5-carboxylate
SMILES[C-]#[N+]c1ccc(N2CC(O)=C(C(=O)OCC)C(=O)N2)cc1
InChIInChI=1S/C14H13N3O4/c1-3-21-14(20)12-11(18)8-17(16-13(12)19)10-6-4-9(15-2)5-7-10/h4-7,18H,3,8H2,1H3,(H,16,19)
InChIKeyBMLHXMZZSCWEMJ-UHFFFAOYSA-N
XLogP1.46
TPSA83.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

5-O-ethyl 1-O-methyl 4-hydroxy-2-(4-isocyanophenyl)-6-oxo-3H-pyridazine-1,5-dicarboxylate
CID 177068593
ethyl 2-(4-isocyanophenyl)acetate
CID 20780504
ethyl 4-(5-oxo-2-sulfanylideneimidazolidin-1-yl)benzoate
CID 10467980
ethyl 3-(4-isocyanophenyl)propanoate
CID 88530611
diethyl 3-hydroxy-7-oxo-1-propanoyl-6-(propanoylamino)-2H-azepine-4,5-dicarboxylate
CID 102366390
ethyl 4-(4-fluorophenyl)-3,5-dioxo-2H-pyrazine-6-carboxylate
CID 167597991
ethyl 4-hydroxy-1,2-dimethyl-6-oxo-2,3-dihydropyridine-5-carboxylate
CID 154674224
diethyl 1-(4-fluorophenyl)-3,4-dihydroxypyrrole-2,5-dicarboxylate
CID 71598928
ethyl 4-(4-fluorophenyl)-5-oxo-3-sulfanylidene-2H-pyrazine-6-carboxylate
CID 167635363
ethyl 4-hydroxy-1H-indole-3-carboxylate
CID 13186947
ethyl 3,4-dimethyl-6-oxo-2-phenyl-2-(trifluoromethyl)-1H-pyrimidine-5-carboxylate
CID 3095907
4-[3-(4-ethoxycarbonylphenyl)imino-5-oxopyrazolidin-1-yl]benzoic acid
CID 163536208

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-2-(4-isocyanophenyl)-6-oxo-1,3-dihydropyridazine-5-carboxylate?
The IUPAC name of ethyl 4-hydroxy-2-(4-isocyanophenyl)-6-oxo-1,3-dihydropyridazine-5-carboxylate (CID 177068594) is ethyl 4-hydroxy-2-(4-isocyanophenyl)-6-oxo-1,3-dihydropyridazine-5-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-2-(4-isocyanophenyl)-6-oxo-1,3-dihydropyridazine-5-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-2-(4-isocyanophenyl)-6-oxo-1,3-dihydropyridazine-5-carboxylate is [C-]#[N+]c1ccc(N2CC(O)=C(C(=O)OCC)C(=O)N2)cc1.
What is the InChIKey of ethyl 4-hydroxy-2-(4-isocyanophenyl)-6-oxo-1,3-dihydropyridazine-5-carboxylate?
The InChIKey is BMLHXMZZSCWEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c1-3-21-14(20)12-11(18)8-17(16-13(12)19)10-6-4-9(15-2)5-7-10/h4-7,18H,3,8H2,1H3,(H,16,19).
What are the key properties of ethyl 4-hydroxy-2-(4-isocyanophenyl)-6-oxo-1,3-dihydropyridazine-5-carboxylate?
ethyl 4-hydroxy-2-(4-isocyanophenyl)-6-oxo-1,3-dihydropyridazine-5-carboxylate has a molecular weight of 287.28 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-2-(4-isocyanophenyl)-6-oxo-1,3-dihydropyridazine-5-carboxylate is sourced from PubChem (CID 177068594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).