1-benzyl-6-methyl-2,4-dioxopyridine-3-carboxylic acid

C14H13NO4 — CID 91699421

IUPAC1-benzyl-6-methyl-2,4-dioxopyridine-3-carboxylic acid
SMILESCC1=CC(=O)C(C(=O)O)C(=O)N1Cc1ccccc1
InChIInChI=1S/C14H13NO4/c1-9-7-11(16)12(14(18)19)13(17)15(9)8-10-5-3-2-4-6-10/h2-7,12H,8H2,1H3,(H,18,19)
InChIKeyBDDWDIJQNRHWJR-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.20
Rot. Bonds3

About 1-benzyl-6-methyl-2,4-dioxopyridine-3-carboxylic acid

1-benzyl-6-methyl-2,4-dioxopyridine-3-carboxylic acid (PubChem CID 91699421) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is 1-benzyl-6-methyl-2,4-dioxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-6-methyl-2,4-dioxopyridine-3-carboxylic acid
PubChem CID91699421
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Name1-benzyl-6-methyl-2,4-dioxopyridine-3-carboxylic acid
SMILESCC1=CC(=O)C(C(=O)O)C(=O)N1Cc1ccccc1
InChIInChI=1S/C14H13NO4/c1-9-7-11(16)12(14(18)19)13(17)15(9)8-10-5-3-2-4-6-10/h2-7,12H,8H2,1H3,(H,18,19)
InChIKeyBDDWDIJQNRHWJR-UHFFFAOYSA-N
XLogP1.20
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-methyl-2,4-dioxopyridine-3-carboxylic acid?
The IUPAC name of 1-benzyl-6-methyl-2,4-dioxopyridine-3-carboxylic acid (CID 91699421) is 1-benzyl-6-methyl-2,4-dioxopyridine-3-carboxylic acid.
What is the SMILES notation for 1-benzyl-6-methyl-2,4-dioxopyridine-3-carboxylic acid?
The canonical SMILES for 1-benzyl-6-methyl-2,4-dioxopyridine-3-carboxylic acid is CC1=CC(=O)C(C(=O)O)C(=O)N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-6-methyl-2,4-dioxopyridine-3-carboxylic acid?
The InChIKey is BDDWDIJQNRHWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4/c1-9-7-11(16)12(14(18)19)13(17)15(9)8-10-5-3-2-4-6-10/h2-7,12H,8H2,1H3,(H,18,19).
What are the key properties of 1-benzyl-6-methyl-2,4-dioxopyridine-3-carboxylic acid?
1-benzyl-6-methyl-2,4-dioxopyridine-3-carboxylic acid has a molecular weight of 259.26 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-methyl-2,4-dioxopyridine-3-carboxylic acid is sourced from PubChem (CID 91699421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).