3-methoxycarbonyl-6-methylpyrazine-2-carboxylic acid

C8H8N2O4 — CID 18668118

IUPAC3-methoxycarbonyl-6-methylpyrazine-2-carboxylic acid
SMILESCOC(=O)c1ncc(C)nc1C(=O)O
InChIInChI=1S/C8H8N2O4/c1-4-3-9-6(8(13)14-2)5(10-4)7(11)12/h3H,1-2H3,(H,11,12)
InChIKeyFDBBJMWLGKHKRF-UHFFFAOYSA-N
MW196.16 g/mol
LogP0.27
Rot. Bonds2

About 3-methoxycarbonyl-6-methylpyrazine-2-carboxylic acid

3-methoxycarbonyl-6-methylpyrazine-2-carboxylic acid (PubChem CID 18668118) has the molecular formula C8H8N2O4 and a molecular weight of 196.16 g/mol. Its IUPAC name is 3-methoxycarbonyl-6-methylpyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-methoxycarbonyl-6-methylpyrazine-2-carboxylic acid
PubChem CID18668118
Molecular FormulaC8H8N2O4
Molecular Weight196.16 g/mol
Exact Mass196.05
IUPAC Name3-methoxycarbonyl-6-methylpyrazine-2-carboxylic acid
SMILESCOC(=O)c1ncc(C)nc1C(=O)O
InChIInChI=1S/C8H8N2O4/c1-4-3-9-6(8(13)14-2)5(10-4)7(11)12/h3H,1-2H3,(H,11,12)
InChIKeyFDBBJMWLGKHKRF-UHFFFAOYSA-N
XLogP0.27
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methoxycarbonyl-6-methylpyrazine-2-carboxylic acid?
The IUPAC name of 3-methoxycarbonyl-6-methylpyrazine-2-carboxylic acid (CID 18668118) is 3-methoxycarbonyl-6-methylpyrazine-2-carboxylic acid.
What is the SMILES notation for 3-methoxycarbonyl-6-methylpyrazine-2-carboxylic acid?
The canonical SMILES for 3-methoxycarbonyl-6-methylpyrazine-2-carboxylic acid is COC(=O)c1ncc(C)nc1C(=O)O.
What is the InChIKey of 3-methoxycarbonyl-6-methylpyrazine-2-carboxylic acid?
The InChIKey is FDBBJMWLGKHKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O4/c1-4-3-9-6(8(13)14-2)5(10-4)7(11)12/h3H,1-2H3,(H,11,12).
What are the key properties of 3-methoxycarbonyl-6-methylpyrazine-2-carboxylic acid?
3-methoxycarbonyl-6-methylpyrazine-2-carboxylic acid has a molecular weight of 196.16 g/mol, XLogP of 0.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxycarbonyl-6-methylpyrazine-2-carboxylic acid is sourced from PubChem (CID 18668118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).