bis(iodomethyl) 1,2,4,5-tetrazine-3,6-dicarboxylate

C6H4I2N4O4 — CID 89108075

IUPACbis(iodomethyl) 1,2,4,5-tetrazine-3,6-dicarboxylate
SMILESO=C(OCI)c1nnc(C(=O)OCI)nn1
InChIInChI=1S/C6H4I2N4O4/c7-1-15-5(13)3-9-11-4(12-10-3)6(14)16-2-8/h1-2H2
InChIKeyLUCNERJKMUQIKO-UHFFFAOYSA-N
MW449.93 g/mol
LogP0.37
Rot. Bonds4

About bis(iodomethyl) 1,2,4,5-tetrazine-3,6-dicarboxylate

bis(iodomethyl) 1,2,4,5-tetrazine-3,6-dicarboxylate (PubChem CID 89108075) has the molecular formula C6H4I2N4O4 and a molecular weight of 449.93 g/mol. Its IUPAC name is bis(iodomethyl) 1,2,4,5-tetrazine-3,6-dicarboxylate.

Molecular Properties

Compound Namebis(iodomethyl) 1,2,4,5-tetrazine-3,6-dicarboxylate
PubChem CID89108075
Molecular FormulaC6H4I2N4O4
Molecular Weight449.93 g/mol
Exact Mass449.83
IUPAC Namebis(iodomethyl) 1,2,4,5-tetrazine-3,6-dicarboxylate
SMILESO=C(OCI)c1nnc(C(=O)OCI)nn1
InChIInChI=1S/C6H4I2N4O4/c7-1-15-5(13)3-9-11-4(12-10-3)6(14)16-2-8/h1-2H2
InChIKeyLUCNERJKMUQIKO-UHFFFAOYSA-N
XLogP0.37
TPSA104.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.93
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(iodomethyl) 1,2,4,5-tetrazine-3,6-dicarboxylate?
The IUPAC name of bis(iodomethyl) 1,2,4,5-tetrazine-3,6-dicarboxylate (CID 89108075) is bis(iodomethyl) 1,2,4,5-tetrazine-3,6-dicarboxylate.
What is the SMILES notation for bis(iodomethyl) 1,2,4,5-tetrazine-3,6-dicarboxylate?
The canonical SMILES for bis(iodomethyl) 1,2,4,5-tetrazine-3,6-dicarboxylate is O=C(OCI)c1nnc(C(=O)OCI)nn1.
What is the InChIKey of bis(iodomethyl) 1,2,4,5-tetrazine-3,6-dicarboxylate?
The InChIKey is LUCNERJKMUQIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4I2N4O4/c7-1-15-5(13)3-9-11-4(12-10-3)6(14)16-2-8/h1-2H2.
What are the key properties of bis(iodomethyl) 1,2,4,5-tetrazine-3,6-dicarboxylate?
bis(iodomethyl) 1,2,4,5-tetrazine-3,6-dicarboxylate has a molecular weight of 449.93 g/mol, XLogP of 0.37, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(iodomethyl) 1,2,4,5-tetrazine-3,6-dicarboxylate is sourced from PubChem (CID 89108075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).