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

C13H12N4O4 — CID 45277231

IUPAC2-(10-ethyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)acetic acid
SMILESCCn1c2ccccc2n2c(=O)c(=O)n(CC(=O)O)nc12
InChIInChI=1S/C13H12N4O4/c1-2-15-8-5-3-4-6-9(8)17-12(21)11(20)16(7-10(18)19)14-13(15)17/h3-6H,2,7H2,1H3,(H,18,19)
InChIKeyACWVMUDVYDJKIZ-UHFFFAOYSA-N
MW288.26 g/mol
LogP-0.08
Rot. Bonds3

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

2-(10-ethyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)acetic acid (PubChem CID 45277231) has the molecular formula C13H12N4O4 and a molecular weight of 288.26 g/mol. Its IUPAC name is 2-(10-ethyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)acetic acid.

Molecular Properties

Compound Name2-(10-ethyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)acetic acid
PubChem CID45277231
Molecular FormulaC13H12N4O4
Molecular Weight288.26 g/mol
Exact Mass288.09
IUPAC Name2-(10-ethyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)acetic acid
SMILESCCn1c2ccccc2n2c(=O)c(=O)n(CC(=O)O)nc12
InChIInChI=1S/C13H12N4O4/c1-2-15-8-5-3-4-6-9(8)17-12(21)11(20)16(7-10(18)19)14-13(15)17/h3-6H,2,7H2,1H3,(H,18,19)
InChIKeyACWVMUDVYDJKIZ-UHFFFAOYSA-N
XLogP-0.08
TPSA98.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(10-ethyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)acetic acid?
The IUPAC name of 2-(10-ethyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)acetic acid (CID 45277231) is 2-(10-ethyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)acetic acid.
What is the SMILES notation for 2-(10-ethyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)acetic acid?
The canonical SMILES for 2-(10-ethyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)acetic acid is CCn1c2ccccc2n2c(=O)c(=O)n(CC(=O)O)nc12.
What is the InChIKey of 2-(10-ethyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)acetic acid?
The InChIKey is ACWVMUDVYDJKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O4/c1-2-15-8-5-3-4-6-9(8)17-12(21)11(20)16(7-10(18)19)14-13(15)17/h3-6H,2,7H2,1H3,(H,18,19).
What are the key properties of 2-(10-ethyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)acetic acid?
2-(10-ethyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)acetic acid has a molecular weight of 288.26 g/mol, XLogP of -0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10-ethyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)acetic acid is sourced from PubChem (CID 45277231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).