5-cyano-4-methyl-6-oxo-1-phenylpyridazine-3-carboxylic acid

C13H9N3O3 — CID 956615

IUPAC5-cyano-4-methyl-6-oxo-1-phenylpyridazine-3-carboxylic acid
SMILESCc1c(C(=O)O)nn(-c2ccccc2)c(=O)c1C#N
InChIInChI=1S/C13H9N3O3/c1-8-10(7-14)12(17)16(15-11(8)13(18)19)9-5-3-2-4-6-9/h2-6H,1H3,(H,18,19)
InChIKeyQEDSTBBJNQPZRS-UHFFFAOYSA-N
MW255.23 g/mol
LogP1.11
Rot. Bonds2

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

5-cyano-4-methyl-6-oxo-1-phenylpyridazine-3-carboxylic acid (PubChem CID 956615) has the molecular formula C13H9N3O3 and a molecular weight of 255.23 g/mol. Its IUPAC name is 5-cyano-4-methyl-6-oxo-1-phenylpyridazine-3-carboxylic acid.

Molecular Properties

Compound Name5-cyano-4-methyl-6-oxo-1-phenylpyridazine-3-carboxylic acid
PubChem CID956615
Molecular FormulaC13H9N3O3
Molecular Weight255.23 g/mol
Exact Mass255.06
IUPAC Name5-cyano-4-methyl-6-oxo-1-phenylpyridazine-3-carboxylic acid
SMILESCc1c(C(=O)O)nn(-c2ccccc2)c(=O)c1C#N
InChIInChI=1S/C13H9N3O3/c1-8-10(7-14)12(17)16(15-11(8)13(18)19)9-5-3-2-4-6-9/h2-6H,1H3,(H,18,19)
InChIKeyQEDSTBBJNQPZRS-UHFFFAOYSA-N
XLogP1.11
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_D(5)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-4-methyl-6-oxo-1-phenylpyridazine-3-carboxylic acid?
The IUPAC name of 5-cyano-4-methyl-6-oxo-1-phenylpyridazine-3-carboxylic acid (CID 956615) is 5-cyano-4-methyl-6-oxo-1-phenylpyridazine-3-carboxylic acid.
What is the SMILES notation for 5-cyano-4-methyl-6-oxo-1-phenylpyridazine-3-carboxylic acid?
The canonical SMILES for 5-cyano-4-methyl-6-oxo-1-phenylpyridazine-3-carboxylic acid is Cc1c(C(=O)O)nn(-c2ccccc2)c(=O)c1C#N.
What is the InChIKey of 5-cyano-4-methyl-6-oxo-1-phenylpyridazine-3-carboxylic acid?
The InChIKey is QEDSTBBJNQPZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O3/c1-8-10(7-14)12(17)16(15-11(8)13(18)19)9-5-3-2-4-6-9/h2-6H,1H3,(H,18,19).
What are the key properties of 5-cyano-4-methyl-6-oxo-1-phenylpyridazine-3-carboxylic acid?
5-cyano-4-methyl-6-oxo-1-phenylpyridazine-3-carboxylic acid has a molecular weight of 255.23 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-4-methyl-6-oxo-1-phenylpyridazine-3-carboxylic acid is sourced from PubChem (CID 956615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).