1-(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-4-methylpyrrolidine-3-carboxylic acid

C11H16N4O4 — CID 55228422

IUPAC1-(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(c2nn(C)c(=O)n(C)c2=O)CC1C(=O)O
InChIInChI=1S/C11H16N4O4/c1-6-4-15(5-7(6)10(17)18)8-9(16)13(2)11(19)14(3)12-8/h6-7H,4-5H2,1-3H3,(H,17,18)
InChIKeyQKKBKIYNSKEEIS-UHFFFAOYSA-N
MW268.27 g/mol
LogP-1.36
Rot. Bonds2

About 1-(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-4-methylpyrrolidine-3-carboxylic acid

1-(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 55228422) has the molecular formula C11H16N4O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is 1-(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-4-methylpyrrolidine-3-carboxylic acid
PubChem CID55228422
Molecular FormulaC11H16N4O4
Molecular Weight268.27 g/mol
Exact Mass268.12
IUPAC Name1-(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(c2nn(C)c(=O)n(C)c2=O)CC1C(=O)O
InChIInChI=1S/C11H16N4O4/c1-6-4-15(5-7(6)10(17)18)8-9(16)13(2)11(19)14(3)12-8/h6-7H,4-5H2,1-3H3,(H,17,18)
InChIKeyQKKBKIYNSKEEIS-UHFFFAOYSA-N
XLogP-1.36
TPSA97.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 5-1.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-4-methylpyrrolidine-3-carboxylic acid (CID 55228422) is 1-(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-4-methylpyrrolidine-3-carboxylic acid is CC1CN(c2nn(C)c(=O)n(C)c2=O)CC1C(=O)O.
What is the InChIKey of 1-(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is QKKBKIYNSKEEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O4/c1-6-4-15(5-7(6)10(17)18)8-9(16)13(2)11(19)14(3)12-8/h6-7H,4-5H2,1-3H3,(H,17,18).
What are the key properties of 1-(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-4-methylpyrrolidine-3-carboxylic acid?
1-(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 268.27 g/mol, XLogP of -1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 55228422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).