5-acetyl-6-methyl-2-oxo-1H-pyridine-3-carboxylic acid;methyl 5-acetyl-6-methyl-2-oxo-1H-pyridine-3-carboxylate

C19H20N2O8 — CID 160909337

IUPAC5-acetyl-6-methyl-2-oxo-1H-pyridine-3-carboxylic acid;methyl 5-acetyl-6-methyl-2-oxo-1H-pyridine-3-carboxylate
SMILESCC(=O)c1cc(C(=O)O)c(=O)[nH]c1C.COC(=O)c1cc(C(C)=O)c(C)[nH]c1=O
InChIInChI=1S/C10H11NO4.C9H9NO4/c1-5-7(6(2)12)4-8(9(13)11-5)10(14)15-3;1-4-6(5(2)11)3-7(9(13)14)8(12)10-4/h4H,1-3H3,(H,11,13);3H,1-2H3,(H,10,12)(H,13,14)
InChIKeySQOIIMZQLNCJRU-UHFFFAOYSA-N
MW404.38 g/mol
LogP1.26
Rot. Bonds4

About 5-acetyl-6-methyl-2-oxo-1H-pyridine-3-carboxylic acid;methyl 5-acetyl-6-methyl-2-oxo-1H-pyridine-3-carboxylate

5-acetyl-6-methyl-2-oxo-1H-pyridine-3-carboxylic acid;methyl 5-acetyl-6-methyl-2-oxo-1H-pyridine-3-carboxylate (PubChem CID 160909337) has the molecular formula C19H20N2O8 and a molecular weight of 404.38 g/mol. Its IUPAC name is 5-acetyl-6-methyl-2-oxo-1H-pyridine-3-carboxylic acid;methyl 5-acetyl-6-methyl-2-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name5-acetyl-6-methyl-2-oxo-1H-pyridine-3-carboxylic acid;methyl 5-acetyl-6-methyl-2-oxo-1H-pyridine-3-carboxylate
PubChem CID160909337
Molecular FormulaC19H20N2O8
Molecular Weight404.38 g/mol
Exact Mass404.12
IUPAC Name5-acetyl-6-methyl-2-oxo-1H-pyridine-3-carboxylic acid;methyl 5-acetyl-6-methyl-2-oxo-1H-pyridine-3-carboxylate
SMILESCC(=O)c1cc(C(=O)O)c(=O)[nH]c1C.COC(=O)c1cc(C(C)=O)c(C)[nH]c1=O
InChIInChI=1S/C10H11NO4.C9H9NO4/c1-5-7(6(2)12)4-8(9(13)11-5)10(14)15-3;1-4-6(5(2)11)3-7(9(13)14)8(12)10-4/h4H,1-3H3,(H,11,13);3H,1-2H3,(H,10,12)(H,13,14)
InChIKeySQOIIMZQLNCJRU-UHFFFAOYSA-N
XLogP1.26
TPSA163.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-6-methyl-2-oxo-1H-pyridine-3-carboxylic acid;methyl 5-acetyl-6-methyl-2-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of 5-acetyl-6-methyl-2-oxo-1H-pyridine-3-carboxylic acid;methyl 5-acetyl-6-methyl-2-oxo-1H-pyridine-3-carboxylate (CID 160909337) is 5-acetyl-6-methyl-2-oxo-1H-pyridine-3-carboxylic acid;methyl 5-acetyl-6-methyl-2-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for 5-acetyl-6-methyl-2-oxo-1H-pyridine-3-carboxylic acid;methyl 5-acetyl-6-methyl-2-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for 5-acetyl-6-methyl-2-oxo-1H-pyridine-3-carboxylic acid;methyl 5-acetyl-6-methyl-2-oxo-1H-pyridine-3-carboxylate is CC(=O)c1cc(C(=O)O)c(=O)[nH]c1C.COC(=O)c1cc(C(C)=O)c(C)[nH]c1=O.
What is the InChIKey of 5-acetyl-6-methyl-2-oxo-1H-pyridine-3-carboxylic acid;methyl 5-acetyl-6-methyl-2-oxo-1H-pyridine-3-carboxylate?
The InChIKey is SQOIIMZQLNCJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4.C9H9NO4/c1-5-7(6(2)12)4-8(9(13)11-5)10(14)15-3;1-4-6(5(2)11)3-7(9(13)14)8(12)10-4/h4H,1-3H3,(H,11,13);3H,1-2H3,(H,10,12)(H,13,14).
What are the key properties of 5-acetyl-6-methyl-2-oxo-1H-pyridine-3-carboxylic acid;methyl 5-acetyl-6-methyl-2-oxo-1H-pyridine-3-carboxylate?
5-acetyl-6-methyl-2-oxo-1H-pyridine-3-carboxylic acid;methyl 5-acetyl-6-methyl-2-oxo-1H-pyridine-3-carboxylate has a molecular weight of 404.38 g/mol, XLogP of 1.26, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-6-methyl-2-oxo-1H-pyridine-3-carboxylic acid;methyl 5-acetyl-6-methyl-2-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 160909337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).