4,6-dimethyl-2-oxo-1-prop-2-ynylpyridine-3-carboxylic acid

C11H11NO3 — CID 62874526

IUPAC4,6-dimethyl-2-oxo-1-prop-2-ynylpyridine-3-carboxylic acid
SMILESC#CCn1c(C)cc(C)c(C(=O)O)c1=O
InChIInChI=1S/C11H11NO3/c1-4-5-12-8(3)6-7(2)9(10(12)13)11(14)15/h1,6H,5H2,2-3H3,(H,14,15)
InChIKeyLQFWLZKKSJTUCD-UHFFFAOYSA-N
MW205.21 g/mol
LogP0.80
Rot. Bonds2

About 4,6-dimethyl-2-oxo-1-prop-2-ynylpyridine-3-carboxylic acid

4,6-dimethyl-2-oxo-1-prop-2-ynylpyridine-3-carboxylic acid (PubChem CID 62874526) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is 4,6-dimethyl-2-oxo-1-prop-2-ynylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name4,6-dimethyl-2-oxo-1-prop-2-ynylpyridine-3-carboxylic acid
PubChem CID62874526
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name4,6-dimethyl-2-oxo-1-prop-2-ynylpyridine-3-carboxylic acid
SMILESC#CCn1c(C)cc(C)c(C(=O)O)c1=O
InChIInChI=1S/C11H11NO3/c1-4-5-12-8(3)6-7(2)9(10(12)13)11(14)15/h1,6H,5H2,2-3H3,(H,14,15)
InChIKeyLQFWLZKKSJTUCD-UHFFFAOYSA-N
XLogP0.80
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-2-oxo-1-prop-2-ynylpyridine-3-carboxylic acid?
The IUPAC name of 4,6-dimethyl-2-oxo-1-prop-2-ynylpyridine-3-carboxylic acid (CID 62874526) is 4,6-dimethyl-2-oxo-1-prop-2-ynylpyridine-3-carboxylic acid.
What is the SMILES notation for 4,6-dimethyl-2-oxo-1-prop-2-ynylpyridine-3-carboxylic acid?
The canonical SMILES for 4,6-dimethyl-2-oxo-1-prop-2-ynylpyridine-3-carboxylic acid is C#CCn1c(C)cc(C)c(C(=O)O)c1=O.
What is the InChIKey of 4,6-dimethyl-2-oxo-1-prop-2-ynylpyridine-3-carboxylic acid?
The InChIKey is LQFWLZKKSJTUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-4-5-12-8(3)6-7(2)9(10(12)13)11(14)15/h1,6H,5H2,2-3H3,(H,14,15).
What are the key properties of 4,6-dimethyl-2-oxo-1-prop-2-ynylpyridine-3-carboxylic acid?
4,6-dimethyl-2-oxo-1-prop-2-ynylpyridine-3-carboxylic acid has a molecular weight of 205.21 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-oxo-1-prop-2-ynylpyridine-3-carboxylic acid is sourced from PubChem (CID 62874526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).