6-bromo-3-methoxy-5-methylpyrazine-2-carboxylic acid

C7H7BrN2O3 — CID 84728734

IUPAC6-bromo-3-methoxy-5-methylpyrazine-2-carboxylic acid
SMILESCOc1nc(C)c(Br)nc1C(=O)O
InChIInChI=1S/C7H7BrN2O3/c1-3-5(8)10-4(7(11)12)6(9-3)13-2/h1-2H3,(H,11,12)
InChIKeyYGPVSSMTVKMCOQ-UHFFFAOYSA-N
MW247.05 g/mol
LogP1.25
Rot. Bonds2

About 6-bromo-3-methoxy-5-methylpyrazine-2-carboxylic acid

6-bromo-3-methoxy-5-methylpyrazine-2-carboxylic acid (PubChem CID 84728734) has the molecular formula C7H7BrN2O3 and a molecular weight of 247.05 g/mol. Its IUPAC name is 6-bromo-3-methoxy-5-methylpyrazine-2-carboxylic acid.

Molecular Properties

Compound Name6-bromo-3-methoxy-5-methylpyrazine-2-carboxylic acid
PubChem CID84728734
Molecular FormulaC7H7BrN2O3
Molecular Weight247.05 g/mol
Exact Mass245.96
IUPAC Name6-bromo-3-methoxy-5-methylpyrazine-2-carboxylic acid
SMILESCOc1nc(C)c(Br)nc1C(=O)O
InChIInChI=1S/C7H7BrN2O3/c1-3-5(8)10-4(7(11)12)6(9-3)13-2/h1-2H3,(H,11,12)
InChIKeyYGPVSSMTVKMCOQ-UHFFFAOYSA-N
XLogP1.25
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.05
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-methoxy-5-methylpyrazine-2-carboxylic acid?
The IUPAC name of 6-bromo-3-methoxy-5-methylpyrazine-2-carboxylic acid (CID 84728734) is 6-bromo-3-methoxy-5-methylpyrazine-2-carboxylic acid.
What is the SMILES notation for 6-bromo-3-methoxy-5-methylpyrazine-2-carboxylic acid?
The canonical SMILES for 6-bromo-3-methoxy-5-methylpyrazine-2-carboxylic acid is COc1nc(C)c(Br)nc1C(=O)O.
What is the InChIKey of 6-bromo-3-methoxy-5-methylpyrazine-2-carboxylic acid?
The InChIKey is YGPVSSMTVKMCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN2O3/c1-3-5(8)10-4(7(11)12)6(9-3)13-2/h1-2H3,(H,11,12).
What are the key properties of 6-bromo-3-methoxy-5-methylpyrazine-2-carboxylic acid?
6-bromo-3-methoxy-5-methylpyrazine-2-carboxylic acid has a molecular weight of 247.05 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-methoxy-5-methylpyrazine-2-carboxylic acid is sourced from PubChem (CID 84728734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).