5-cyano-3-methyl-6-oxo-1H-pyridazine-4-carboxylic acid

C7H5N3O3 — CID 13333904

IUPAC5-cyano-3-methyl-6-oxo-1H-pyridazine-4-carboxylic acid
SMILESCc1n[nH]c(=O)c(C#N)c1C(=O)O
InChIInChI=1S/C7H5N3O3/c1-3-5(7(12)13)4(2-8)6(11)10-9-3/h1H3,(H,10,11)(H,12,13)
InChIKeyHEAGKGSXNHZGAW-UHFFFAOYSA-N
MW179.13 g/mol
LogP-0.35
Rot. Bonds1

About 5-cyano-3-methyl-6-oxo-1H-pyridazine-4-carboxylic acid

5-cyano-3-methyl-6-oxo-1H-pyridazine-4-carboxylic acid (PubChem CID 13333904) has the molecular formula C7H5N3O3 and a molecular weight of 179.13 g/mol. Its IUPAC name is 5-cyano-3-methyl-6-oxo-1H-pyridazine-4-carboxylic acid.

Molecular Properties

Compound Name5-cyano-3-methyl-6-oxo-1H-pyridazine-4-carboxylic acid
PubChem CID13333904
Molecular FormulaC7H5N3O3
Molecular Weight179.13 g/mol
Exact Mass179.03
IUPAC Name5-cyano-3-methyl-6-oxo-1H-pyridazine-4-carboxylic acid
SMILESCc1n[nH]c(=O)c(C#N)c1C(=O)O
InChIInChI=1S/C7H5N3O3/c1-3-5(7(12)13)4(2-8)6(11)10-9-3/h1H3,(H,10,11)(H,12,13)
InChIKeyHEAGKGSXNHZGAW-UHFFFAOYSA-N
XLogP-0.35
TPSA106.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.13
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-3-methyl-6-oxo-1H-pyridazine-4-carboxylic acid?
The IUPAC name of 5-cyano-3-methyl-6-oxo-1H-pyridazine-4-carboxylic acid (CID 13333904) is 5-cyano-3-methyl-6-oxo-1H-pyridazine-4-carboxylic acid.
What is the SMILES notation for 5-cyano-3-methyl-6-oxo-1H-pyridazine-4-carboxylic acid?
The canonical SMILES for 5-cyano-3-methyl-6-oxo-1H-pyridazine-4-carboxylic acid is Cc1n[nH]c(=O)c(C#N)c1C(=O)O.
What is the InChIKey of 5-cyano-3-methyl-6-oxo-1H-pyridazine-4-carboxylic acid?
The InChIKey is HEAGKGSXNHZGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O3/c1-3-5(7(12)13)4(2-8)6(11)10-9-3/h1H3,(H,10,11)(H,12,13).
What are the key properties of 5-cyano-3-methyl-6-oxo-1H-pyridazine-4-carboxylic acid?
5-cyano-3-methyl-6-oxo-1H-pyridazine-4-carboxylic acid has a molecular weight of 179.13 g/mol, XLogP of -0.35, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-3-methyl-6-oxo-1H-pyridazine-4-carboxylic acid is sourced from PubChem (CID 13333904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).