2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]anilino]-2-oxoacetic acid

C15H13Cl2N3O5 — CID 15981236

IUPAC2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]anilino]-2-oxoacetic acid
SMILESCC(C)c1cc(Oc2c(Cl)cc(NC(=O)C(=O)O)cc2Cl)n[nH]c1=O
InChIInChI=1S/C15H13Cl2N3O5/c1-6(2)8-5-11(19-20-13(8)21)25-12-9(16)3-7(4-10(12)17)18-14(22)15(23)24/h3-6H,1-2H3,(H,18,22)(H,20,21)(H,23,24)
InChIKeyAZRFPEWTWCMINZ-UHFFFAOYSA-N
MW386.19 g/mol
LogP3.02
Rot. Bonds4

About 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]anilino]-2-oxoacetic acid

2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]anilino]-2-oxoacetic acid (PubChem CID 15981236) has the molecular formula C15H13Cl2N3O5 and a molecular weight of 386.19 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]anilino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]anilino]-2-oxoacetic acid
PubChem CID15981236
Molecular FormulaC15H13Cl2N3O5
Molecular Weight386.19 g/mol
Exact Mass385.02
IUPAC Name2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]anilino]-2-oxoacetic acid
SMILESCC(C)c1cc(Oc2c(Cl)cc(NC(=O)C(=O)O)cc2Cl)n[nH]c1=O
InChIInChI=1S/C15H13Cl2N3O5/c1-6(2)8-5-11(19-20-13(8)21)25-12-9(16)3-7(4-10(12)17)18-14(22)15(23)24/h3-6H,1-2H3,(H,18,22)(H,20,21)(H,23,24)
InChIKeyAZRFPEWTWCMINZ-UHFFFAOYSA-N
XLogP3.02
TPSA121.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.19
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]anilino]-2-oxoacetic acid?
The IUPAC name of 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]anilino]-2-oxoacetic acid (CID 15981236) is 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]anilino]-2-oxoacetic acid.
What is the SMILES notation for 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]anilino]-2-oxoacetic acid?
The canonical SMILES for 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]anilino]-2-oxoacetic acid is CC(C)c1cc(Oc2c(Cl)cc(NC(=O)C(=O)O)cc2Cl)n[nH]c1=O.
What is the InChIKey of 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]anilino]-2-oxoacetic acid?
The InChIKey is AZRFPEWTWCMINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2N3O5/c1-6(2)8-5-11(19-20-13(8)21)25-12-9(16)3-7(4-10(12)17)18-14(22)15(23)24/h3-6H,1-2H3,(H,18,22)(H,20,21)(H,23,24).
What are the key properties of 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]anilino]-2-oxoacetic acid?
2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]anilino]-2-oxoacetic acid has a molecular weight of 386.19 g/mol, XLogP of 3.02, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]anilino]-2-oxoacetic acid is sourced from PubChem (CID 15981236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).