1-(3,5-dioxo-2H-1,2,4-triazin-6-yl)pyrrolidine-3-carboxylic acid

C8H10N4O4 — CID 63031161

IUPAC1-(3,5-dioxo-2H-1,2,4-triazin-6-yl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(c2n[nH]c(=O)[nH]c2=O)C1
InChIInChI=1S/C8H10N4O4/c13-6-5(10-11-8(16)9-6)12-2-1-4(3-12)7(14)15/h4H,1-3H2,(H,14,15)(H2,9,11,13,16)
InChIKeyIBTMFJYXADQUIQ-UHFFFAOYSA-N
MW226.19 g/mol
LogP-1.63
Rot. Bonds2

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

1-(3,5-dioxo-2H-1,2,4-triazin-6-yl)pyrrolidine-3-carboxylic acid (PubChem CID 63031161) has the molecular formula C8H10N4O4 and a molecular weight of 226.19 g/mol. Its IUPAC name is 1-(3,5-dioxo-2H-1,2,4-triazin-6-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3,5-dioxo-2H-1,2,4-triazin-6-yl)pyrrolidine-3-carboxylic acid
PubChem CID63031161
Molecular FormulaC8H10N4O4
Molecular Weight226.19 g/mol
Exact Mass226.07
IUPAC Name1-(3,5-dioxo-2H-1,2,4-triazin-6-yl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(c2n[nH]c(=O)[nH]c2=O)C1
InChIInChI=1S/C8H10N4O4/c13-6-5(10-11-8(16)9-6)12-2-1-4(3-12)7(14)15/h4H,1-3H2,(H,14,15)(H2,9,11,13,16)
InChIKeyIBTMFJYXADQUIQ-UHFFFAOYSA-N
XLogP-1.63
TPSA119.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 5-1.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dioxo-2H-1,2,4-triazin-6-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3,5-dioxo-2H-1,2,4-triazin-6-yl)pyrrolidine-3-carboxylic acid (CID 63031161) is 1-(3,5-dioxo-2H-1,2,4-triazin-6-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3,5-dioxo-2H-1,2,4-triazin-6-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3,5-dioxo-2H-1,2,4-triazin-6-yl)pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(c2n[nH]c(=O)[nH]c2=O)C1.
What is the InChIKey of 1-(3,5-dioxo-2H-1,2,4-triazin-6-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is IBTMFJYXADQUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O4/c13-6-5(10-11-8(16)9-6)12-2-1-4(3-12)7(14)15/h4H,1-3H2,(H,14,15)(H2,9,11,13,16).
What are the key properties of 1-(3,5-dioxo-2H-1,2,4-triazin-6-yl)pyrrolidine-3-carboxylic acid?
1-(3,5-dioxo-2H-1,2,4-triazin-6-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 226.19 g/mol, XLogP of -1.63, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dioxo-2H-1,2,4-triazin-6-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63031161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).