5-cyano-3-methyl-6-oxo-1H-pyridine-2-carboxylic acid

C8H6N2O3 — CID 82410221

IUPAC5-cyano-3-methyl-6-oxo-1H-pyridine-2-carboxylic acid
SMILESCc1cc(C#N)c(=O)[nH]c1C(=O)O
InChIInChI=1S/C8H6N2O3/c1-4-2-5(3-9)7(11)10-6(4)8(12)13/h2H,1H3,(H,10,11)(H,12,13)
InChIKeyOJUKXXVTUWJFGI-UHFFFAOYSA-N
MW178.15 g/mol
LogP0.25
Rot. Bonds1

About 5-cyano-3-methyl-6-oxo-1H-pyridine-2-carboxylic acid

5-cyano-3-methyl-6-oxo-1H-pyridine-2-carboxylic acid (PubChem CID 82410221) has the molecular formula C8H6N2O3 and a molecular weight of 178.15 g/mol. Its IUPAC name is 5-cyano-3-methyl-6-oxo-1H-pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-cyano-3-methyl-6-oxo-1H-pyridine-2-carboxylic acid
PubChem CID82410221
Molecular FormulaC8H6N2O3
Molecular Weight178.15 g/mol
Exact Mass178.04
IUPAC Name5-cyano-3-methyl-6-oxo-1H-pyridine-2-carboxylic acid
SMILESCc1cc(C#N)c(=O)[nH]c1C(=O)O
InChIInChI=1S/C8H6N2O3/c1-4-2-5(3-9)7(11)10-6(4)8(12)13/h2H,1H3,(H,10,11)(H,12,13)
InChIKeyOJUKXXVTUWJFGI-UHFFFAOYSA-N
XLogP0.25
TPSA93.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.15
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-3-methyl-6-oxo-1H-pyridine-2-carboxylic acid?
The IUPAC name of 5-cyano-3-methyl-6-oxo-1H-pyridine-2-carboxylic acid (CID 82410221) is 5-cyano-3-methyl-6-oxo-1H-pyridine-2-carboxylic acid.
What is the SMILES notation for 5-cyano-3-methyl-6-oxo-1H-pyridine-2-carboxylic acid?
The canonical SMILES for 5-cyano-3-methyl-6-oxo-1H-pyridine-2-carboxylic acid is Cc1cc(C#N)c(=O)[nH]c1C(=O)O.
What is the InChIKey of 5-cyano-3-methyl-6-oxo-1H-pyridine-2-carboxylic acid?
The InChIKey is OJUKXXVTUWJFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O3/c1-4-2-5(3-9)7(11)10-6(4)8(12)13/h2H,1H3,(H,10,11)(H,12,13).
What are the key properties of 5-cyano-3-methyl-6-oxo-1H-pyridine-2-carboxylic acid?
5-cyano-3-methyl-6-oxo-1H-pyridine-2-carboxylic acid has a molecular weight of 178.15 g/mol, XLogP of 0.25, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-3-methyl-6-oxo-1H-pyridine-2-carboxylic acid is sourced from PubChem (CID 82410221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).