2,6-dimethyl-3-(oxomethylidene)-2H-pyridine-5-carboxylic acid

C9H9NO3 — CID 87679941

IUPAC2,6-dimethyl-3-(oxomethylidene)-2H-pyridine-5-carboxylic acid
SMILESCC1=NC(C)C(=C=O)C=C1C(=O)O
InChIInChI=1S/C9H9NO3/c1-5-7(4-11)3-8(9(12)13)6(2)10-5/h3,5H,1-2H3,(H,12,13)
InChIKeyTUDLMLOYXAYPCH-UHFFFAOYSA-N
MW179.17 g/mol
LogP0.62
Rot. Bonds1

About 2,6-dimethyl-3-(oxomethylidene)-2H-pyridine-5-carboxylic acid

2,6-dimethyl-3-(oxomethylidene)-2H-pyridine-5-carboxylic acid (PubChem CID 87679941) has the molecular formula C9H9NO3 and a molecular weight of 179.17 g/mol. Its IUPAC name is 2,6-dimethyl-3-(oxomethylidene)-2H-pyridine-5-carboxylic acid.

Molecular Properties

Compound Name2,6-dimethyl-3-(oxomethylidene)-2H-pyridine-5-carboxylic acid
PubChem CID87679941
Molecular FormulaC9H9NO3
Molecular Weight179.17 g/mol
Exact Mass179.06
IUPAC Name2,6-dimethyl-3-(oxomethylidene)-2H-pyridine-5-carboxylic acid
SMILESCC1=NC(C)C(=C=O)C=C1C(=O)O
InChIInChI=1S/C9H9NO3/c1-5-7(4-11)3-8(9(12)13)6(2)10-5/h3,5H,1-2H3,(H,12,13)
InChIKeyTUDLMLOYXAYPCH-UHFFFAOYSA-N
XLogP0.62
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-3-(oxomethylidene)-2H-pyridine-5-carboxylic acid?
The IUPAC name of 2,6-dimethyl-3-(oxomethylidene)-2H-pyridine-5-carboxylic acid (CID 87679941) is 2,6-dimethyl-3-(oxomethylidene)-2H-pyridine-5-carboxylic acid.
What is the SMILES notation for 2,6-dimethyl-3-(oxomethylidene)-2H-pyridine-5-carboxylic acid?
The canonical SMILES for 2,6-dimethyl-3-(oxomethylidene)-2H-pyridine-5-carboxylic acid is CC1=NC(C)C(=C=O)C=C1C(=O)O.
What is the InChIKey of 2,6-dimethyl-3-(oxomethylidene)-2H-pyridine-5-carboxylic acid?
The InChIKey is TUDLMLOYXAYPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c1-5-7(4-11)3-8(9(12)13)6(2)10-5/h3,5H,1-2H3,(H,12,13).
What are the key properties of 2,6-dimethyl-3-(oxomethylidene)-2H-pyridine-5-carboxylic acid?
2,6-dimethyl-3-(oxomethylidene)-2H-pyridine-5-carboxylic acid has a molecular weight of 179.17 g/mol, XLogP of 0.62, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-3-(oxomethylidene)-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 87679941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).