3-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]benzoic acid

C13H12N2O4 — CID 62929606

IUPAC3-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]benzoic acid
SMILESCn1ccn(Cc2cccc(C(=O)O)c2)c(=O)c1=O
InChIInChI=1S/C13H12N2O4/c1-14-5-6-15(12(17)11(14)16)8-9-3-2-4-10(7-9)13(18)19/h2-7H,8H2,1H3,(H,18,19)
InChIKeyHJAQPLCBUVSJKE-UHFFFAOYSA-N
MW260.25 g/mol
LogP0.29
Rot. Bonds3

About 3-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]benzoic acid

3-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]benzoic acid (PubChem CID 62929606) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is 3-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]benzoic acid
PubChem CID62929606
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name3-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]benzoic acid
SMILESCn1ccn(Cc2cccc(C(=O)O)c2)c(=O)c1=O
InChIInChI=1S/C13H12N2O4/c1-14-5-6-15(12(17)11(14)16)8-9-3-2-4-10(7-9)13(18)19/h2-7H,8H2,1H3,(H,18,19)
InChIKeyHJAQPLCBUVSJKE-UHFFFAOYSA-N
XLogP0.29
TPSA81.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-ethyl-2-oxoimidazol-1-yl)methyl]benzoic acid
CID 80579232
3-[(2-oxo-3-propylimidazol-1-yl)methyl]benzoic acid
CID 80579769
3-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]benzoic acid
CID 80579774
3-[(3-ethoxy-2-oxo-1-pyridinyl)methyl]benzoic acid
CID 82056210
2-[4-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]phenyl]acetic acid
CID 105345403
3-[(6-chloro-1-oxoisoquinolin-2-yl)methyl]benzoic acid
CID 93225210
3-[(4-oxo-1-pyridinyl)methyl]benzoic acid
CID 62880330
3-[(3-methyl-2,4,5-trioxoimidazolidin-1-yl)methyl]benzoic acid
CID 28824086
3-[(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)methyl]benzoic acid
CID 90796127
4-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]benzohydrazide
CID 63582046
2-[4-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]phenyl]acetohydrazide
CID 105352234
1-benzyl-4-[(3-methylphenyl)methyl]pyrazine-2,3-dione
CID 22520187

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]benzoic acid?
The IUPAC name of 3-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]benzoic acid (CID 62929606) is 3-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]benzoic acid is Cn1ccn(Cc2cccc(C(=O)O)c2)c(=O)c1=O.
What is the InChIKey of 3-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]benzoic acid?
The InChIKey is HJAQPLCBUVSJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-14-5-6-15(12(17)11(14)16)8-9-3-2-4-10(7-9)13(18)19/h2-7H,8H2,1H3,(H,18,19).
What are the key properties of 3-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]benzoic acid?
3-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]benzoic acid has a molecular weight of 260.25 g/mol, XLogP of 0.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 62929606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).