5-(2-bromophenyl)pyrazine-2,3-dicarboxylic acid

C12H7BrN2O4 — CID 132588488

IUPAC5-(2-bromophenyl)pyrazine-2,3-dicarboxylic acid
SMILESO=C(O)c1ncc(-c2ccccc2Br)nc1C(=O)O
InChIInChI=1S/C12H7BrN2O4/c13-7-4-2-1-3-6(7)8-5-14-9(11(16)17)10(15-8)12(18)19/h1-5H,(H,16,17)(H,18,19)
InChIKeyAFAGYKZGPCRRQH-UHFFFAOYSA-N
MW323.10 g/mol
LogP2.30
Rot. Bonds3

About 5-(2-bromophenyl)pyrazine-2,3-dicarboxylic acid

5-(2-bromophenyl)pyrazine-2,3-dicarboxylic acid (PubChem CID 132588488) has the molecular formula C12H7BrN2O4 and a molecular weight of 323.10 g/mol. Its IUPAC name is 5-(2-bromophenyl)pyrazine-2,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(2-bromophenyl)pyrazine-2,3-dicarboxylic acid
PubChem CID132588488
Molecular FormulaC12H7BrN2O4
Molecular Weight323.10 g/mol
Exact Mass321.96
IUPAC Name5-(2-bromophenyl)pyrazine-2,3-dicarboxylic acid
SMILESO=C(O)c1ncc(-c2ccccc2Br)nc1C(=O)O
InChIInChI=1S/C12H7BrN2O4/c13-7-4-2-1-3-6(7)8-5-14-9(11(16)17)10(15-8)12(18)19/h1-5H,(H,16,17)(H,18,19)
InChIKeyAFAGYKZGPCRRQH-UHFFFAOYSA-N
XLogP2.30
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.10
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-bromophenyl)pyrazine-2,3-dicarboxylic acid?
The IUPAC name of 5-(2-bromophenyl)pyrazine-2,3-dicarboxylic acid (CID 132588488) is 5-(2-bromophenyl)pyrazine-2,3-dicarboxylic acid.
What is the SMILES notation for 5-(2-bromophenyl)pyrazine-2,3-dicarboxylic acid?
The canonical SMILES for 5-(2-bromophenyl)pyrazine-2,3-dicarboxylic acid is O=C(O)c1ncc(-c2ccccc2Br)nc1C(=O)O.
What is the InChIKey of 5-(2-bromophenyl)pyrazine-2,3-dicarboxylic acid?
The InChIKey is AFAGYKZGPCRRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrN2O4/c13-7-4-2-1-3-6(7)8-5-14-9(11(16)17)10(15-8)12(18)19/h1-5H,(H,16,17)(H,18,19).
What are the key properties of 5-(2-bromophenyl)pyrazine-2,3-dicarboxylic acid?
5-(2-bromophenyl)pyrazine-2,3-dicarboxylic acid has a molecular weight of 323.10 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromophenyl)pyrazine-2,3-dicarboxylic acid is sourced from PubChem (CID 132588488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).