3,6-dimethylpyrazine-2,5-dicarboxylic acid

C8H8N2O4 — CID 22407722

IUPAC3,6-dimethylpyrazine-2,5-dicarboxylic acid
SMILESCc1nc(C(=O)O)c(C)nc1C(=O)O
InChIInChI=1S/C8H8N2O4/c1-3-5(7(11)12)10-4(2)6(9-3)8(13)14/h1-2H3,(H,11,12)(H,13,14)
InChIKeyFTVHHZKDJQVMCP-UHFFFAOYSA-N
MW196.16 g/mol
LogP0.49
Rot. Bonds2

About 3,6-dimethylpyrazine-2,5-dicarboxylic acid

3,6-dimethylpyrazine-2,5-dicarboxylic acid (PubChem CID 22407722) has the molecular formula C8H8N2O4 and a molecular weight of 196.16 g/mol. Its IUPAC name is 3,6-dimethylpyrazine-2,5-dicarboxylic acid.

Molecular Properties

Compound Name3,6-dimethylpyrazine-2,5-dicarboxylic acid
PubChem CID22407722
Molecular FormulaC8H8N2O4
Molecular Weight196.16 g/mol
Exact Mass196.05
IUPAC Name3,6-dimethylpyrazine-2,5-dicarboxylic acid
SMILESCc1nc(C(=O)O)c(C)nc1C(=O)O
InChIInChI=1S/C8H8N2O4/c1-3-5(7(11)12)10-4(2)6(9-3)8(13)14/h1-2H3,(H,11,12)(H,13,14)
InChIKeyFTVHHZKDJQVMCP-UHFFFAOYSA-N
XLogP0.49
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethylpyrazine-2,5-dicarboxylic acid?
The IUPAC name of 3,6-dimethylpyrazine-2,5-dicarboxylic acid (CID 22407722) is 3,6-dimethylpyrazine-2,5-dicarboxylic acid.
What is the SMILES notation for 3,6-dimethylpyrazine-2,5-dicarboxylic acid?
The canonical SMILES for 3,6-dimethylpyrazine-2,5-dicarboxylic acid is Cc1nc(C(=O)O)c(C)nc1C(=O)O.
What is the InChIKey of 3,6-dimethylpyrazine-2,5-dicarboxylic acid?
The InChIKey is FTVHHZKDJQVMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O4/c1-3-5(7(11)12)10-4(2)6(9-3)8(13)14/h1-2H3,(H,11,12)(H,13,14).
What are the key properties of 3,6-dimethylpyrazine-2,5-dicarboxylic acid?
3,6-dimethylpyrazine-2,5-dicarboxylic acid has a molecular weight of 196.16 g/mol, XLogP of 0.49, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethylpyrazine-2,5-dicarboxylic acid is sourced from PubChem (CID 22407722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).