1-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-6-methyl-2-oxopyridine-3-carboxylic acid

C13H15N3O4 — CID 82099942

IUPAC1-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-6-methyl-2-oxopyridine-3-carboxylic acid
SMILESCc1ccc(C(=O)O)c(=O)n1CC(=O)N(C)CCC#N
InChIInChI=1S/C13H15N3O4/c1-9-4-5-10(13(19)20)12(18)16(9)8-11(17)15(2)7-3-6-14/h4-5H,3,7-8H2,1-2H3,(H,19,20)
InChIKeyAADIWUBCTLAYAS-UHFFFAOYSA-N
MW277.28 g/mol
LogP0.23
Rot. Bonds5

About 1-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-6-methyl-2-oxopyridine-3-carboxylic acid

1-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-6-methyl-2-oxopyridine-3-carboxylic acid (PubChem CID 82099942) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 1-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-6-methyl-2-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-6-methyl-2-oxopyridine-3-carboxylic acid
PubChem CID82099942
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name1-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-6-methyl-2-oxopyridine-3-carboxylic acid
SMILESCc1ccc(C(=O)O)c(=O)n1CC(=O)N(C)CCC#N
InChIInChI=1S/C13H15N3O4/c1-9-4-5-10(13(19)20)12(18)16(9)8-11(17)15(2)7-3-6-14/h4-5H,3,7-8H2,1-2H3,(H,19,20)
InChIKeyAADIWUBCTLAYAS-UHFFFAOYSA-N
XLogP0.23
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-6-methyl-2-oxopyridine-3-carboxylic acid?
The IUPAC name of 1-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-6-methyl-2-oxopyridine-3-carboxylic acid (CID 82099942) is 1-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-6-methyl-2-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-6-methyl-2-oxopyridine-3-carboxylic acid?
The canonical SMILES for 1-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-6-methyl-2-oxopyridine-3-carboxylic acid is Cc1ccc(C(=O)O)c(=O)n1CC(=O)N(C)CCC#N.
What is the InChIKey of 1-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-6-methyl-2-oxopyridine-3-carboxylic acid?
The InChIKey is AADIWUBCTLAYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-9-4-5-10(13(19)20)12(18)16(9)8-11(17)15(2)7-3-6-14/h4-5H,3,7-8H2,1-2H3,(H,19,20).
What are the key properties of 1-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-6-methyl-2-oxopyridine-3-carboxylic acid?
1-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-6-methyl-2-oxopyridine-3-carboxylic acid has a molecular weight of 277.28 g/mol, XLogP of 0.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-6-methyl-2-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 82099942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).