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

C12H10N4O4 — CID 11076614

IUPAC2-(10-methyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)acetic acid
SMILESCn1c2ccccc2n2c(=O)c(=O)n(CC(=O)O)nc12
InChIInChI=1S/C12H10N4O4/c1-14-7-4-2-3-5-8(7)16-11(20)10(19)15(6-9(17)18)13-12(14)16/h2-5H,6H2,1H3,(H,17,18)
InChIKeyWYJPSCDIVLFEEC-UHFFFAOYSA-N
MW274.24 g/mol
LogP-0.57
Rot. Bonds2

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

2-(10-methyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)acetic acid (PubChem CID 11076614) has the molecular formula C12H10N4O4 and a molecular weight of 274.24 g/mol. Its IUPAC name is 2-(10-methyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)acetic acid.

Molecular Properties

Compound Name2-(10-methyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)acetic acid
PubChem CID11076614
Molecular FormulaC12H10N4O4
Molecular Weight274.24 g/mol
Exact Mass274.07
IUPAC Name2-(10-methyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)acetic acid
SMILESCn1c2ccccc2n2c(=O)c(=O)n(CC(=O)O)nc12
InChIInChI=1S/C12H10N4O4/c1-14-7-4-2-3-5-8(7)16-11(20)10(19)15(6-9(17)18)13-12(14)16/h2-5H,6H2,1H3,(H,17,18)
InChIKeyWYJPSCDIVLFEEC-UHFFFAOYSA-N
XLogP-0.57
TPSA98.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 5-0.57
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-methyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)acetic acid?
The IUPAC name of 2-(10-methyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)acetic acid (CID 11076614) is 2-(10-methyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)acetic acid.
What is the SMILES notation for 2-(10-methyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)acetic acid?
The canonical SMILES for 2-(10-methyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)acetic acid is Cn1c2ccccc2n2c(=O)c(=O)n(CC(=O)O)nc12.
What is the InChIKey of 2-(10-methyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)acetic acid?
The InChIKey is WYJPSCDIVLFEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O4/c1-14-7-4-2-3-5-8(7)16-11(20)10(19)15(6-9(17)18)13-12(14)16/h2-5H,6H2,1H3,(H,17,18).
What are the key properties of 2-(10-methyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)acetic acid?
2-(10-methyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)acetic acid has a molecular weight of 274.24 g/mol, XLogP of -0.57, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10-methyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)acetic acid is sourced from PubChem (CID 11076614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).