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

C11H11N3O4 — CID 55126324

IUPAC1-[2-(cyanomethylamino)-2-oxoethyl]-6-methyl-2-oxopyridine-3-carboxylic acid
SMILESCc1ccc(C(=O)O)c(=O)n1CC(=O)NCC#N
InChIInChI=1S/C11H11N3O4/c1-7-2-3-8(11(17)18)10(16)14(7)6-9(15)13-5-4-12/h2-3H,5-6H2,1H3,(H,13,15)(H,17,18)
InChIKeyKBRHYCGAEIMGPQ-UHFFFAOYSA-N
MW249.23 g/mol
LogP-0.51
Rot. Bonds4

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

1-[2-(cyanomethylamino)-2-oxoethyl]-6-methyl-2-oxopyridine-3-carboxylic acid (PubChem CID 55126324) has the molecular formula C11H11N3O4 and a molecular weight of 249.23 g/mol. Its IUPAC name is 1-[2-(cyanomethylamino)-2-oxoethyl]-6-methyl-2-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(cyanomethylamino)-2-oxoethyl]-6-methyl-2-oxopyridine-3-carboxylic acid
PubChem CID55126324
Molecular FormulaC11H11N3O4
Molecular Weight249.23 g/mol
Exact Mass249.07
IUPAC Name1-[2-(cyanomethylamino)-2-oxoethyl]-6-methyl-2-oxopyridine-3-carboxylic acid
SMILESCc1ccc(C(=O)O)c(=O)n1CC(=O)NCC#N
InChIInChI=1S/C11H11N3O4/c1-7-2-3-8(11(17)18)10(16)14(7)6-9(15)13-5-4-12/h2-3H,5-6H2,1H3,(H,13,15)(H,17,18)
InChIKeyKBRHYCGAEIMGPQ-UHFFFAOYSA-N
XLogP-0.51
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyanomethylamino)-2-oxoethyl]-6-methyl-2-oxopyridine-3-carboxylic acid?
The IUPAC name of 1-[2-(cyanomethylamino)-2-oxoethyl]-6-methyl-2-oxopyridine-3-carboxylic acid (CID 55126324) is 1-[2-(cyanomethylamino)-2-oxoethyl]-6-methyl-2-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(cyanomethylamino)-2-oxoethyl]-6-methyl-2-oxopyridine-3-carboxylic acid?
The canonical SMILES for 1-[2-(cyanomethylamino)-2-oxoethyl]-6-methyl-2-oxopyridine-3-carboxylic acid is Cc1ccc(C(=O)O)c(=O)n1CC(=O)NCC#N.
What is the InChIKey of 1-[2-(cyanomethylamino)-2-oxoethyl]-6-methyl-2-oxopyridine-3-carboxylic acid?
The InChIKey is KBRHYCGAEIMGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4/c1-7-2-3-8(11(17)18)10(16)14(7)6-9(15)13-5-4-12/h2-3H,5-6H2,1H3,(H,13,15)(H,17,18).
What are the key properties of 1-[2-(cyanomethylamino)-2-oxoethyl]-6-methyl-2-oxopyridine-3-carboxylic acid?
1-[2-(cyanomethylamino)-2-oxoethyl]-6-methyl-2-oxopyridine-3-carboxylic acid has a molecular weight of 249.23 g/mol, XLogP of -0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyanomethylamino)-2-oxoethyl]-6-methyl-2-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 55126324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).