3-hydroxy-4-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]benzoic acid

C13H13N3O5 — CID 60825037

IUPAC3-hydroxy-4-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]benzoic acid
SMILESCN1N=C(C(=O)Nc2ccc(C(=O)O)cc2O)CCC1=O
InChIInChI=1S/C13H13N3O5/c1-16-11(18)5-4-9(15-16)12(19)14-8-3-2-7(13(20)21)6-10(8)17/h2-3,6,17H,4-5H2,1H3,(H,14,19)(H,20,21)
InChIKeyDKJJJKHBHNVCJI-UHFFFAOYSA-N
MW291.26 g/mol
LogP0.64
Rot. Bonds3

About 3-hydroxy-4-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]benzoic acid

3-hydroxy-4-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]benzoic acid (PubChem CID 60825037) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is 3-hydroxy-4-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3-hydroxy-4-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]benzoic acid
PubChem CID60825037
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Name3-hydroxy-4-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]benzoic acid
SMILESCN1N=C(C(=O)Nc2ccc(C(=O)O)cc2O)CCC1=O
InChIInChI=1S/C13H13N3O5/c1-16-11(18)5-4-9(15-16)12(19)14-8-3-2-7(13(20)21)6-10(8)17/h2-3,6,17H,4-5H2,1H3,(H,14,19)(H,20,21)
InChIKeyDKJJJKHBHNVCJI-UHFFFAOYSA-N
XLogP0.64
TPSA119.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]benzoic acid?
The IUPAC name of 3-hydroxy-4-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]benzoic acid (CID 60825037) is 3-hydroxy-4-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 3-hydroxy-4-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 3-hydroxy-4-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]benzoic acid is CN1N=C(C(=O)Nc2ccc(C(=O)O)cc2O)CCC1=O.
What is the InChIKey of 3-hydroxy-4-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]benzoic acid?
The InChIKey is DKJJJKHBHNVCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c1-16-11(18)5-4-9(15-16)12(19)14-8-3-2-7(13(20)21)6-10(8)17/h2-3,6,17H,4-5H2,1H3,(H,14,19)(H,20,21).
What are the key properties of 3-hydroxy-4-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]benzoic acid?
3-hydroxy-4-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]benzoic acid has a molecular weight of 291.26 g/mol, XLogP of 0.64, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 60825037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).