2-[2-(carboxymethyl)-3,4-dioxo-[1,2,4]triazino[3,4-b]benzimidazol-10-yl]acetic acid

C13H10N4O6 — CID 11001652

IUPAC2-[2-(carboxymethyl)-3,4-dioxo-[1,2,4]triazino[3,4-b]benzimidazol-10-yl]acetic acid
SMILESO=C(O)Cn1nc2n(CC(=O)O)c3ccccc3n2c(=O)c1=O
InChIInChI=1S/C13H10N4O6/c18-9(19)5-15-7-3-1-2-4-8(7)17-12(23)11(22)16(6-10(20)21)14-13(15)17/h1-4H,5-6H2,(H,18,19)(H,20,21)
InChIKeyBLGZYAXBISMETE-UHFFFAOYSA-N
MW318.25 g/mol
LogP-1.02
Rot. Bonds4

About 2-[2-(carboxymethyl)-3,4-dioxo-[1,2,4]triazino[3,4-b]benzimidazol-10-yl]acetic acid

2-[2-(carboxymethyl)-3,4-dioxo-[1,2,4]triazino[3,4-b]benzimidazol-10-yl]acetic acid (PubChem CID 11001652) has the molecular formula C13H10N4O6 and a molecular weight of 318.25 g/mol. Its IUPAC name is 2-[2-(carboxymethyl)-3,4-dioxo-[1,2,4]triazino[3,4-b]benzimidazol-10-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(carboxymethyl)-3,4-dioxo-[1,2,4]triazino[3,4-b]benzimidazol-10-yl]acetic acid
PubChem CID11001652
Molecular FormulaC13H10N4O6
Molecular Weight318.25 g/mol
Exact Mass318.06
IUPAC Name2-[2-(carboxymethyl)-3,4-dioxo-[1,2,4]triazino[3,4-b]benzimidazol-10-yl]acetic acid
SMILESO=C(O)Cn1nc2n(CC(=O)O)c3ccccc3n2c(=O)c1=O
InChIInChI=1S/C13H10N4O6/c18-9(19)5-15-7-3-1-2-4-8(7)17-12(23)11(22)16(6-10(20)21)14-13(15)17/h1-4H,5-6H2,(H,18,19)(H,20,21)
InChIKeyBLGZYAXBISMETE-UHFFFAOYSA-N
XLogP-1.02
TPSA135.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.25
LogP ≤ 5-1.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(carboxymethyl)-3,4-dioxo-[1,2,4]triazino[3,4-b]benzimidazol-10-yl]acetic acid?
The IUPAC name of 2-[2-(carboxymethyl)-3,4-dioxo-[1,2,4]triazino[3,4-b]benzimidazol-10-yl]acetic acid (CID 11001652) is 2-[2-(carboxymethyl)-3,4-dioxo-[1,2,4]triazino[3,4-b]benzimidazol-10-yl]acetic acid.
What is the SMILES notation for 2-[2-(carboxymethyl)-3,4-dioxo-[1,2,4]triazino[3,4-b]benzimidazol-10-yl]acetic acid?
The canonical SMILES for 2-[2-(carboxymethyl)-3,4-dioxo-[1,2,4]triazino[3,4-b]benzimidazol-10-yl]acetic acid is O=C(O)Cn1nc2n(CC(=O)O)c3ccccc3n2c(=O)c1=O.
What is the InChIKey of 2-[2-(carboxymethyl)-3,4-dioxo-[1,2,4]triazino[3,4-b]benzimidazol-10-yl]acetic acid?
The InChIKey is BLGZYAXBISMETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O6/c18-9(19)5-15-7-3-1-2-4-8(7)17-12(23)11(22)16(6-10(20)21)14-13(15)17/h1-4H,5-6H2,(H,18,19)(H,20,21).
What are the key properties of 2-[2-(carboxymethyl)-3,4-dioxo-[1,2,4]triazino[3,4-b]benzimidazol-10-yl]acetic acid?
2-[2-(carboxymethyl)-3,4-dioxo-[1,2,4]triazino[3,4-b]benzimidazol-10-yl]acetic acid has a molecular weight of 318.25 g/mol, XLogP of -1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(carboxymethyl)-3,4-dioxo-[1,2,4]triazino[3,4-b]benzimidazol-10-yl]acetic acid is sourced from PubChem (CID 11001652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).