4-[(6-chloropyridazine-3-carbonyl)amino]oxane-4-carboxylic acid

C11H12ClN3O4 — CID 114037097

IUPAC4-[(6-chloropyridazine-3-carbonyl)amino]oxane-4-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCOCC1)c1ccc(Cl)nn1
InChIInChI=1S/C11H12ClN3O4/c12-8-2-1-7(14-15-8)9(16)13-11(10(17)18)3-5-19-6-4-11/h1-2H,3-6H2,(H,13,16)(H,17,18)
InChIKeyFFAAVIQWBCDTBI-UHFFFAOYSA-N
MW285.69 g/mol
LogP0.49
Rot. Bonds3

About 4-[(6-chloropyridazine-3-carbonyl)amino]oxane-4-carboxylic acid

4-[(6-chloropyridazine-3-carbonyl)amino]oxane-4-carboxylic acid (PubChem CID 114037097) has the molecular formula C11H12ClN3O4 and a molecular weight of 285.69 g/mol. Its IUPAC name is 4-[(6-chloropyridazine-3-carbonyl)amino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(6-chloropyridazine-3-carbonyl)amino]oxane-4-carboxylic acid
PubChem CID114037097
Molecular FormulaC11H12ClN3O4
Molecular Weight285.69 g/mol
Exact Mass285.05
IUPAC Name4-[(6-chloropyridazine-3-carbonyl)amino]oxane-4-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCOCC1)c1ccc(Cl)nn1
InChIInChI=1S/C11H12ClN3O4/c12-8-2-1-7(14-15-8)9(16)13-11(10(17)18)3-5-19-6-4-11/h1-2H,3-6H2,(H,13,16)(H,17,18)
InChIKeyFFAAVIQWBCDTBI-UHFFFAOYSA-N
XLogP0.49
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.69
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloropyridazine-3-carbonyl)amino]oxane-4-carboxylic acid?
The IUPAC name of 4-[(6-chloropyridazine-3-carbonyl)amino]oxane-4-carboxylic acid (CID 114037097) is 4-[(6-chloropyridazine-3-carbonyl)amino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(6-chloropyridazine-3-carbonyl)amino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(6-chloropyridazine-3-carbonyl)amino]oxane-4-carboxylic acid is O=C(NC1(C(=O)O)CCOCC1)c1ccc(Cl)nn1.
What is the InChIKey of 4-[(6-chloropyridazine-3-carbonyl)amino]oxane-4-carboxylic acid?
The InChIKey is FFAAVIQWBCDTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O4/c12-8-2-1-7(14-15-8)9(16)13-11(10(17)18)3-5-19-6-4-11/h1-2H,3-6H2,(H,13,16)(H,17,18).
What are the key properties of 4-[(6-chloropyridazine-3-carbonyl)amino]oxane-4-carboxylic acid?
4-[(6-chloropyridazine-3-carbonyl)amino]oxane-4-carboxylic acid has a molecular weight of 285.69 g/mol, XLogP of 0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloropyridazine-3-carbonyl)amino]oxane-4-carboxylic acid is sourced from PubChem (CID 114037097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).