bis(cyanomethyl) 3,6-diaminopyrazine-2,5-dicarboxylate

C10H8N6O4 — CID 15404203

IUPACbis(cyanomethyl) 3,6-diaminopyrazine-2,5-dicarboxylate
SMILESN#CCOC(=O)c1nc(N)c(C(=O)OCC#N)nc1N
InChIInChI=1S/C10H8N6O4/c11-1-3-19-9(17)5-7(13)16-6(8(14)15-5)10(18)20-4-2-12/h3-4H2,(H2,14,15)(H2,13,16)
InChIKeyKOENXNLZNXYFFF-UHFFFAOYSA-N
MW276.21 g/mol
LogP-1.00
Rot. Bonds4

About bis(cyanomethyl) 3,6-diaminopyrazine-2,5-dicarboxylate

bis(cyanomethyl) 3,6-diaminopyrazine-2,5-dicarboxylate (PubChem CID 15404203) has the molecular formula C10H8N6O4 and a molecular weight of 276.21 g/mol. Its IUPAC name is bis(cyanomethyl) 3,6-diaminopyrazine-2,5-dicarboxylate.

Molecular Properties

Compound Namebis(cyanomethyl) 3,6-diaminopyrazine-2,5-dicarboxylate
PubChem CID15404203
Molecular FormulaC10H8N6O4
Molecular Weight276.21 g/mol
Exact Mass276.06
IUPAC Namebis(cyanomethyl) 3,6-diaminopyrazine-2,5-dicarboxylate
SMILESN#CCOC(=O)c1nc(N)c(C(=O)OCC#N)nc1N
InChIInChI=1S/C10H8N6O4/c11-1-3-19-9(17)5-7(13)16-6(8(14)15-5)10(18)20-4-2-12/h3-4H2,(H2,14,15)(H2,13,16)
InChIKeyKOENXNLZNXYFFF-UHFFFAOYSA-N
XLogP-1.00
TPSA178.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 5-1.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of bis(cyanomethyl) 3,6-diaminopyrazine-2,5-dicarboxylate?
The IUPAC name of bis(cyanomethyl) 3,6-diaminopyrazine-2,5-dicarboxylate (CID 15404203) is bis(cyanomethyl) 3,6-diaminopyrazine-2,5-dicarboxylate.
What is the SMILES notation for bis(cyanomethyl) 3,6-diaminopyrazine-2,5-dicarboxylate?
The canonical SMILES for bis(cyanomethyl) 3,6-diaminopyrazine-2,5-dicarboxylate is N#CCOC(=O)c1nc(N)c(C(=O)OCC#N)nc1N.
What is the InChIKey of bis(cyanomethyl) 3,6-diaminopyrazine-2,5-dicarboxylate?
The InChIKey is KOENXNLZNXYFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N6O4/c11-1-3-19-9(17)5-7(13)16-6(8(14)15-5)10(18)20-4-2-12/h3-4H2,(H2,14,15)(H2,13,16).
What are the key properties of bis(cyanomethyl) 3,6-diaminopyrazine-2,5-dicarboxylate?
bis(cyanomethyl) 3,6-diaminopyrazine-2,5-dicarboxylate has a molecular weight of 276.21 g/mol, XLogP of -1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyanomethyl) 3,6-diaminopyrazine-2,5-dicarboxylate is sourced from PubChem (CID 15404203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).