2-(2-azidoethoxy)-5-iodopyrazine;2-(5-iodopyrazin-2-yl)oxyethanamine

C12H14I2N8O2 — CID 159170424

IUPAC2-(2-azidoethoxy)-5-iodopyrazine;2-(5-iodopyrazin-2-yl)oxyethanamine
SMILESNCCOc1cnc(I)cn1.[N-]=[N+]=NCCOc1cnc(I)cn1
InChIInChI=1S/C6H6IN5O.C6H8IN3O/c7-5-3-10-6(4-9-5)13-2-1-11-12-8;7-5-3-10-6(4-9-5)11-2-1-8/h3-4H,1-2H2;3-4H,1-2,8H2
InChIKeyKLPQRFBICKWVHI-UHFFFAOYSA-N
MW556.11 g/mol
LogP2.19
Rot. Bonds7

About 2-(2-azidoethoxy)-5-iodopyrazine;2-(5-iodopyrazin-2-yl)oxyethanamine

2-(2-azidoethoxy)-5-iodopyrazine;2-(5-iodopyrazin-2-yl)oxyethanamine (PubChem CID 159170424) has the molecular formula C12H14I2N8O2 and a molecular weight of 556.11 g/mol. Its IUPAC name is 2-(2-azidoethoxy)-5-iodopyrazine;2-(5-iodopyrazin-2-yl)oxyethanamine.

Molecular Properties

Compound Name2-(2-azidoethoxy)-5-iodopyrazine;2-(5-iodopyrazin-2-yl)oxyethanamine
PubChem CID159170424
Molecular FormulaC12H14I2N8O2
Molecular Weight556.11 g/mol
Exact Mass555.93
IUPAC Name2-(2-azidoethoxy)-5-iodopyrazine;2-(5-iodopyrazin-2-yl)oxyethanamine
SMILESNCCOc1cnc(I)cn1.[N-]=[N+]=NCCOc1cnc(I)cn1
InChIInChI=1S/C6H6IN5O.C6H8IN3O/c7-5-3-10-6(4-9-5)13-2-1-11-12-8;7-5-3-10-6(4-9-5)11-2-1-8/h3-4H,1-2H2;3-4H,1-2,8H2
InChIKeyKLPQRFBICKWVHI-UHFFFAOYSA-N
XLogP2.19
TPSA144.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.11
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-azidoethoxy)-5-iodopyrazine;2-(5-iodopyrazin-2-yl)oxyethanamine?
The IUPAC name of 2-(2-azidoethoxy)-5-iodopyrazine;2-(5-iodopyrazin-2-yl)oxyethanamine (CID 159170424) is 2-(2-azidoethoxy)-5-iodopyrazine;2-(5-iodopyrazin-2-yl)oxyethanamine.
What is the SMILES notation for 2-(2-azidoethoxy)-5-iodopyrazine;2-(5-iodopyrazin-2-yl)oxyethanamine?
The canonical SMILES for 2-(2-azidoethoxy)-5-iodopyrazine;2-(5-iodopyrazin-2-yl)oxyethanamine is NCCOc1cnc(I)cn1.[N-]=[N+]=NCCOc1cnc(I)cn1.
What is the InChIKey of 2-(2-azidoethoxy)-5-iodopyrazine;2-(5-iodopyrazin-2-yl)oxyethanamine?
The InChIKey is KLPQRFBICKWVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6IN5O.C6H8IN3O/c7-5-3-10-6(4-9-5)13-2-1-11-12-8;7-5-3-10-6(4-9-5)11-2-1-8/h3-4H,1-2H2;3-4H,1-2,8H2.
What are the key properties of 2-(2-azidoethoxy)-5-iodopyrazine;2-(5-iodopyrazin-2-yl)oxyethanamine?
2-(2-azidoethoxy)-5-iodopyrazine;2-(5-iodopyrazin-2-yl)oxyethanamine has a molecular weight of 556.11 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-azidoethoxy)-5-iodopyrazine;2-(5-iodopyrazin-2-yl)oxyethanamine is sourced from PubChem (CID 159170424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).