3-cyano-6-methyl-2-oxo-3H-pyridine-4-carboxylic acid

C8H6N2O3 — CID 74219387

IUPAC3-cyano-6-methyl-2-oxo-3H-pyridine-4-carboxylic acid
SMILESCC1=NC(=O)C(C#N)C(C(=O)O)=C1
InChIInChI=1S/C8H6N2O3/c1-4-2-5(8(12)13)6(3-9)7(11)10-4/h2,6H,1H3,(H,12,13)
InChIKeyIQAADFVNPRHVPR-UHFFFAOYSA-N
MW178.15 g/mol
LogP0.14
Rot. Bonds1

About 3-cyano-6-methyl-2-oxo-3H-pyridine-4-carboxylic acid

3-cyano-6-methyl-2-oxo-3H-pyridine-4-carboxylic acid (PubChem CID 74219387) has the molecular formula C8H6N2O3 and a molecular weight of 178.15 g/mol. Its IUPAC name is 3-cyano-6-methyl-2-oxo-3H-pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-cyano-6-methyl-2-oxo-3H-pyridine-4-carboxylic acid
PubChem CID74219387
Molecular FormulaC8H6N2O3
Molecular Weight178.15 g/mol
Exact Mass178.04
IUPAC Name3-cyano-6-methyl-2-oxo-3H-pyridine-4-carboxylic acid
SMILESCC1=NC(=O)C(C#N)C(C(=O)O)=C1
InChIInChI=1S/C8H6N2O3/c1-4-2-5(8(12)13)6(3-9)7(11)10-4/h2,6H,1H3,(H,12,13)
InChIKeyIQAADFVNPRHVPR-UHFFFAOYSA-N
XLogP0.14
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.15
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-methyl-2-oxo-3H-pyridine-4-carboxylic acid
CID 91192989
3-cyano-6-methyl-2-oxo-3H-pyridine-5-carboxylic acid
CID 73184044
ethyl 3-cyano-6-methyl-2-oxo-3H-pyridine-4-carboxylate
CID 78175600

Frequently Asked Questions

What is the IUPAC name of 3-cyano-6-methyl-2-oxo-3H-pyridine-4-carboxylic acid?
The IUPAC name of 3-cyano-6-methyl-2-oxo-3H-pyridine-4-carboxylic acid (CID 74219387) is 3-cyano-6-methyl-2-oxo-3H-pyridine-4-carboxylic acid.
What is the SMILES notation for 3-cyano-6-methyl-2-oxo-3H-pyridine-4-carboxylic acid?
The canonical SMILES for 3-cyano-6-methyl-2-oxo-3H-pyridine-4-carboxylic acid is CC1=NC(=O)C(C#N)C(C(=O)O)=C1.
What is the InChIKey of 3-cyano-6-methyl-2-oxo-3H-pyridine-4-carboxylic acid?
The InChIKey is IQAADFVNPRHVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O3/c1-4-2-5(8(12)13)6(3-9)7(11)10-4/h2,6H,1H3,(H,12,13).
What are the key properties of 3-cyano-6-methyl-2-oxo-3H-pyridine-4-carboxylic acid?
3-cyano-6-methyl-2-oxo-3H-pyridine-4-carboxylic acid has a molecular weight of 178.15 g/mol, XLogP of 0.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-6-methyl-2-oxo-3H-pyridine-4-carboxylic acid is sourced from PubChem (CID 74219387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).