4,6-dimethyl-3-oxo-2H-pyridine-5-carboxylic acid

C8H9NO3 — CID 68798846

IUPAC4,6-dimethyl-3-oxo-2H-pyridine-5-carboxylic acid
SMILESCC1=NCC(=O)C(C)=C1C(=O)O
InChIInChI=1S/C8H9NO3/c1-4-6(10)3-9-5(2)7(4)8(11)12/h3H2,1-2H3,(H,11,12)
InChIKeyQGJKQRSKJQENOQ-UHFFFAOYSA-N
MW167.16 g/mol
LogP0.43
Rot. Bonds1

About 4,6-dimethyl-3-oxo-2H-pyridine-5-carboxylic acid

4,6-dimethyl-3-oxo-2H-pyridine-5-carboxylic acid (PubChem CID 68798846) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is 4,6-dimethyl-3-oxo-2H-pyridine-5-carboxylic acid.

Molecular Properties

Compound Name4,6-dimethyl-3-oxo-2H-pyridine-5-carboxylic acid
PubChem CID68798846
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Name4,6-dimethyl-3-oxo-2H-pyridine-5-carboxylic acid
SMILESCC1=NCC(=O)C(C)=C1C(=O)O
InChIInChI=1S/C8H9NO3/c1-4-6(10)3-9-5(2)7(4)8(11)12/h3H2,1-2H3,(H,11,12)
InChIKeyQGJKQRSKJQENOQ-UHFFFAOYSA-N
XLogP0.43
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-3-oxo-2H-pyridine-5-carboxylic acid?
The IUPAC name of 4,6-dimethyl-3-oxo-2H-pyridine-5-carboxylic acid (CID 68798846) is 4,6-dimethyl-3-oxo-2H-pyridine-5-carboxylic acid.
What is the SMILES notation for 4,6-dimethyl-3-oxo-2H-pyridine-5-carboxylic acid?
The canonical SMILES for 4,6-dimethyl-3-oxo-2H-pyridine-5-carboxylic acid is CC1=NCC(=O)C(C)=C1C(=O)O.
What is the InChIKey of 4,6-dimethyl-3-oxo-2H-pyridine-5-carboxylic acid?
The InChIKey is QGJKQRSKJQENOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3/c1-4-6(10)3-9-5(2)7(4)8(11)12/h3H2,1-2H3,(H,11,12).
What are the key properties of 4,6-dimethyl-3-oxo-2H-pyridine-5-carboxylic acid?
4,6-dimethyl-3-oxo-2H-pyridine-5-carboxylic acid has a molecular weight of 167.16 g/mol, XLogP of 0.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-3-oxo-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 68798846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).