ethyl 3-chloro-6-iodopyrazine-2-carboxylate

C7H6ClIN2O2 — CID 139269907

IUPACethyl 3-chloro-6-iodopyrazine-2-carboxylate
SMILESCCOC(=O)c1nc(I)cnc1Cl
InChIInChI=1S/C7H6ClIN2O2/c1-2-13-7(12)5-6(8)10-3-4(9)11-5/h3H,2H2,1H3
InChIKeyVDWPJSMJEXADTF-UHFFFAOYSA-N
MW312.49 g/mol
LogP1.91
Rot. Bonds2

About ethyl 3-chloro-6-iodopyrazine-2-carboxylate

ethyl 3-chloro-6-iodopyrazine-2-carboxylate (PubChem CID 139269907) has the molecular formula C7H6ClIN2O2 and a molecular weight of 312.49 g/mol. Its IUPAC name is ethyl 3-chloro-6-iodopyrazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-chloro-6-iodopyrazine-2-carboxylate
PubChem CID139269907
Molecular FormulaC7H6ClIN2O2
Molecular Weight312.49 g/mol
Exact Mass311.92
IUPAC Nameethyl 3-chloro-6-iodopyrazine-2-carboxylate
SMILESCCOC(=O)c1nc(I)cnc1Cl
InChIInChI=1S/C7H6ClIN2O2/c1-2-13-7(12)5-6(8)10-3-4(9)11-5/h3H,2H2,1H3
InChIKeyVDWPJSMJEXADTF-UHFFFAOYSA-N
XLogP1.91
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.49
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-bromo-3-chloropyrazine-2-carboxylate
CID 130955436
ethyl 3,5-dichloropyrazine-2-carboxylate
CID 53419466
ethyl 3-chloro-5-methylpyrazine-2-carboxylate
CID 131280462
diethyl 3,4,5-trichloropyridine-2,6-dicarboxylate;ethane
CID 145166855
diethyl 5-chloropyridine-2,3-dicarboxylate
CID 14097638
ethyl 5-chloro-2H-triazole-4-carboxylate
CID 6405202
ethyl 2-bromo-4-chloropyrimidine-5-carboxylate
CID 131528949
ethyl 5-bromo-3-iodopyridine-2-carboxylate
CID 133062271
diethyl 3,6-diaminopyrazine-2,5-dicarboxylate
CID 15404198
ethyl 6-iodo-3-(propanoylamino)pyridine-2-carboxylate
CID 178066359
ethyl 6-chloro-5-formylpyridine-3-carboxylate
CID 150533511
4,5-dichloro-2-ethoxycarbonylpyridine-3-carboxylic acid
CID 141464389

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-6-iodopyrazine-2-carboxylate?
The IUPAC name of ethyl 3-chloro-6-iodopyrazine-2-carboxylate (CID 139269907) is ethyl 3-chloro-6-iodopyrazine-2-carboxylate.
What is the SMILES notation for ethyl 3-chloro-6-iodopyrazine-2-carboxylate?
The canonical SMILES for ethyl 3-chloro-6-iodopyrazine-2-carboxylate is CCOC(=O)c1nc(I)cnc1Cl.
What is the InChIKey of ethyl 3-chloro-6-iodopyrazine-2-carboxylate?
The InChIKey is VDWPJSMJEXADTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClIN2O2/c1-2-13-7(12)5-6(8)10-3-4(9)11-5/h3H,2H2,1H3.
What are the key properties of ethyl 3-chloro-6-iodopyrazine-2-carboxylate?
ethyl 3-chloro-6-iodopyrazine-2-carboxylate has a molecular weight of 312.49 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-6-iodopyrazine-2-carboxylate is sourced from PubChem (CID 139269907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).