3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)amino]benzoic acid

C13H13N3O3 — CID 134199752

IUPAC3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)amino]benzoic acid
SMILESCc1cc(Nc2ccc(C(=O)O)cc2C)c(=O)[nH]n1
InChIInChI=1S/C13H13N3O3/c1-7-5-9(13(18)19)3-4-10(7)14-11-6-8(2)15-16-12(11)17/h3-6H,1-2H3,(H,14,15)(H,16,17)(H,18,19)
InChIKeyWISJQFBMNBEFOX-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.83
Rot. Bonds3

About 3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)amino]benzoic acid

3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)amino]benzoic acid (PubChem CID 134199752) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is 3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)amino]benzoic acid
PubChem CID134199752
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)amino]benzoic acid
SMILESCc1cc(Nc2ccc(C(=O)O)cc2C)c(=O)[nH]n1
InChIInChI=1S/C13H13N3O3/c1-7-5-9(13(18)19)3-4-10(7)14-11-6-8(2)15-16-12(11)17/h3-6H,1-2H3,(H,14,15)(H,16,17)(H,18,19)
InChIKeyWISJQFBMNBEFOX-UHFFFAOYSA-N
XLogP1.83
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)amino]benzoic acid?
The IUPAC name of 3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)amino]benzoic acid (CID 134199752) is 3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)amino]benzoic acid.
What is the SMILES notation for 3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)amino]benzoic acid?
The canonical SMILES for 3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)amino]benzoic acid is Cc1cc(Nc2ccc(C(=O)O)cc2C)c(=O)[nH]n1.
What is the InChIKey of 3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)amino]benzoic acid?
The InChIKey is WISJQFBMNBEFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-7-5-9(13(18)19)3-4-10(7)14-11-6-8(2)15-16-12(11)17/h3-6H,1-2H3,(H,14,15)(H,16,17)(H,18,19).
What are the key properties of 3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)amino]benzoic acid?
3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)amino]benzoic acid has a molecular weight of 259.26 g/mol, XLogP of 1.83, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)amino]benzoic acid is sourced from PubChem (CID 134199752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).