2-[4-(2,6-dimethylphenyl)-2,3-dioxopyrazin-1-yl]acetic acid

C14H14N2O4 — CID 95916364

IUPAC2-[4-(2,6-dimethylphenyl)-2,3-dioxopyrazin-1-yl]acetic acid
SMILESCc1cccc(C)c1-n1ccn(CC(=O)O)c(=O)c1=O
InChIInChI=1S/C14H14N2O4/c1-9-4-3-5-10(2)12(9)16-7-6-15(8-11(17)18)13(19)14(16)20/h3-7H,8H2,1-2H3,(H,17,18)
InChIKeyMYDXCPQHDMEPCA-UHFFFAOYSA-N
MW274.28 g/mol
LogP0.70
Rot. Bonds3

About 2-[4-(2,6-dimethylphenyl)-2,3-dioxopyrazin-1-yl]acetic acid

2-[4-(2,6-dimethylphenyl)-2,3-dioxopyrazin-1-yl]acetic acid (PubChem CID 95916364) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 2-[4-(2,6-dimethylphenyl)-2,3-dioxopyrazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2,6-dimethylphenyl)-2,3-dioxopyrazin-1-yl]acetic acid
PubChem CID95916364
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name2-[4-(2,6-dimethylphenyl)-2,3-dioxopyrazin-1-yl]acetic acid
SMILESCc1cccc(C)c1-n1ccn(CC(=O)O)c(=O)c1=O
InChIInChI=1S/C14H14N2O4/c1-9-4-3-5-10(2)12(9)16-7-6-15(8-11(17)18)13(19)14(16)20/h3-7H,8H2,1-2H3,(H,17,18)
InChIKeyMYDXCPQHDMEPCA-UHFFFAOYSA-N
XLogP0.70
TPSA81.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-(2,6-dimethylphenyl)-2,3-dioxopyrazin-1-yl]acetic acid?
The IUPAC name of 2-[4-(2,6-dimethylphenyl)-2,3-dioxopyrazin-1-yl]acetic acid (CID 95916364) is 2-[4-(2,6-dimethylphenyl)-2,3-dioxopyrazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(2,6-dimethylphenyl)-2,3-dioxopyrazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-(2,6-dimethylphenyl)-2,3-dioxopyrazin-1-yl]acetic acid is Cc1cccc(C)c1-n1ccn(CC(=O)O)c(=O)c1=O.
What is the InChIKey of 2-[4-(2,6-dimethylphenyl)-2,3-dioxopyrazin-1-yl]acetic acid?
The InChIKey is MYDXCPQHDMEPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-9-4-3-5-10(2)12(9)16-7-6-15(8-11(17)18)13(19)14(16)20/h3-7H,8H2,1-2H3,(H,17,18).
What are the key properties of 2-[4-(2,6-dimethylphenyl)-2,3-dioxopyrazin-1-yl]acetic acid?
2-[4-(2,6-dimethylphenyl)-2,3-dioxopyrazin-1-yl]acetic acid has a molecular weight of 274.28 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,6-dimethylphenyl)-2,3-dioxopyrazin-1-yl]acetic acid is sourced from PubChem (CID 95916364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).