5-acetyl-6-methyl-2-oxo-1-propylpyridine-3-carboxylic acid

C12H15NO4 — CID 30033257

IUPAC5-acetyl-6-methyl-2-oxo-1-propylpyridine-3-carboxylic acid
SMILESCCCn1c(C)c(C(C)=O)cc(C(=O)O)c1=O
InChIInChI=1S/C12H15NO4/c1-4-5-13-7(2)9(8(3)14)6-10(11(13)15)12(16)17/h6H,4-5H2,1-3H3,(H,16,17)
InChIKeyQBASFSKNSNQRFT-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.47
Rot. Bonds4

About 5-acetyl-6-methyl-2-oxo-1-propylpyridine-3-carboxylic acid

5-acetyl-6-methyl-2-oxo-1-propylpyridine-3-carboxylic acid (PubChem CID 30033257) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 5-acetyl-6-methyl-2-oxo-1-propylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-6-methyl-2-oxo-1-propylpyridine-3-carboxylic acid
PubChem CID30033257
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name5-acetyl-6-methyl-2-oxo-1-propylpyridine-3-carboxylic acid
SMILESCCCn1c(C)c(C(C)=O)cc(C(=O)O)c1=O
InChIInChI=1S/C12H15NO4/c1-4-5-13-7(2)9(8(3)14)6-10(11(13)15)12(16)17/h6H,4-5H2,1-3H3,(H,16,17)
InChIKeyQBASFSKNSNQRFT-UHFFFAOYSA-N
XLogP1.47
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-6-methyl-2-oxo-1-propylpyridine-3-carboxylic acid?
The IUPAC name of 5-acetyl-6-methyl-2-oxo-1-propylpyridine-3-carboxylic acid (CID 30033257) is 5-acetyl-6-methyl-2-oxo-1-propylpyridine-3-carboxylic acid.
What is the SMILES notation for 5-acetyl-6-methyl-2-oxo-1-propylpyridine-3-carboxylic acid?
The canonical SMILES for 5-acetyl-6-methyl-2-oxo-1-propylpyridine-3-carboxylic acid is CCCn1c(C)c(C(C)=O)cc(C(=O)O)c1=O.
What is the InChIKey of 5-acetyl-6-methyl-2-oxo-1-propylpyridine-3-carboxylic acid?
The InChIKey is QBASFSKNSNQRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-4-5-13-7(2)9(8(3)14)6-10(11(13)15)12(16)17/h6H,4-5H2,1-3H3,(H,16,17).
What are the key properties of 5-acetyl-6-methyl-2-oxo-1-propylpyridine-3-carboxylic acid?
5-acetyl-6-methyl-2-oxo-1-propylpyridine-3-carboxylic acid has a molecular weight of 237.25 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-6-methyl-2-oxo-1-propylpyridine-3-carboxylic acid is sourced from PubChem (CID 30033257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).