3-iodopyrazine-2-carboxylic acid;methyl 3-iodopyrazine-2-carboxylate

C11H8I2N4O4 — CID 163762447

IUPAC3-iodopyrazine-2-carboxylic acid;methyl 3-iodopyrazine-2-carboxylate
SMILESCOC(=O)c1nccnc1I.O=C(O)c1nccnc1I
InChIInChI=1S/C6H5IN2O2.C5H3IN2O2/c1-11-6(10)4-5(7)9-3-2-8-4;6-4-3(5(9)10)7-1-2-8-4/h2-3H,1H3;1-2H,(H,9,10)
InChIKeyLZIMXDNMMQBYDP-UHFFFAOYSA-N
MW514.02 g/mol
LogP1.65
Rot. Bonds2

About 3-iodopyrazine-2-carboxylic acid;methyl 3-iodopyrazine-2-carboxylate

3-iodopyrazine-2-carboxylic acid;methyl 3-iodopyrazine-2-carboxylate (PubChem CID 163762447) has the molecular formula C11H8I2N4O4 and a molecular weight of 514.02 g/mol. Its IUPAC name is 3-iodopyrazine-2-carboxylic acid;methyl 3-iodopyrazine-2-carboxylate.

Molecular Properties

Compound Name3-iodopyrazine-2-carboxylic acid;methyl 3-iodopyrazine-2-carboxylate
PubChem CID163762447
Molecular FormulaC11H8I2N4O4
Molecular Weight514.02 g/mol
Exact Mass513.86
IUPAC Name3-iodopyrazine-2-carboxylic acid;methyl 3-iodopyrazine-2-carboxylate
SMILESCOC(=O)c1nccnc1I.O=C(O)c1nccnc1I
InChIInChI=1S/C6H5IN2O2.C5H3IN2O2/c1-11-6(10)4-5(7)9-3-2-8-4;6-4-3(5(9)10)7-1-2-8-4/h2-3H,1H3;1-2H,(H,9,10)
InChIKeyLZIMXDNMMQBYDP-UHFFFAOYSA-N
XLogP1.65
TPSA115.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.02
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-iodopyrazine-2-carboxylic acid;methyl 3-iodopyrazine-2-carboxylate?
The IUPAC name of 3-iodopyrazine-2-carboxylic acid;methyl 3-iodopyrazine-2-carboxylate (CID 163762447) is 3-iodopyrazine-2-carboxylic acid;methyl 3-iodopyrazine-2-carboxylate.
What is the SMILES notation for 3-iodopyrazine-2-carboxylic acid;methyl 3-iodopyrazine-2-carboxylate?
The canonical SMILES for 3-iodopyrazine-2-carboxylic acid;methyl 3-iodopyrazine-2-carboxylate is COC(=O)c1nccnc1I.O=C(O)c1nccnc1I.
What is the InChIKey of 3-iodopyrazine-2-carboxylic acid;methyl 3-iodopyrazine-2-carboxylate?
The InChIKey is LZIMXDNMMQBYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5IN2O2.C5H3IN2O2/c1-11-6(10)4-5(7)9-3-2-8-4;6-4-3(5(9)10)7-1-2-8-4/h2-3H,1H3;1-2H,(H,9,10).
What are the key properties of 3-iodopyrazine-2-carboxylic acid;methyl 3-iodopyrazine-2-carboxylate?
3-iodopyrazine-2-carboxylic acid;methyl 3-iodopyrazine-2-carboxylate has a molecular weight of 514.02 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodopyrazine-2-carboxylic acid;methyl 3-iodopyrazine-2-carboxylate is sourced from PubChem (CID 163762447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).