dimethyl 1,4-dihydro-1,2,4,5-tetrazine-3,6-dicarboxylate

C6H8N4O4 — CID 5358294

IUPACdimethyl 1,4-dihydro-1,2,4,5-tetrazine-3,6-dicarboxylate
SMILESCOC(=O)C1=NNC(C(=O)OC)=NN1
InChIInChI=1S/C6H8N4O4/c1-13-5(11)3-7-9-4(10-8-3)6(12)14-2/h1-2H3,(H,7,8)(H,9,10)
InChIKeyBWMHDXXBRBGHHJ-UHFFFAOYSA-N
MW200.15 g/mol
LogP-1.85
Rot. Bonds2

About dimethyl 1,4-dihydro-1,2,4,5-tetrazine-3,6-dicarboxylate

dimethyl 1,4-dihydro-1,2,4,5-tetrazine-3,6-dicarboxylate (PubChem CID 5358294) has the molecular formula C6H8N4O4 and a molecular weight of 200.15 g/mol. Its IUPAC name is dimethyl 1,4-dihydro-1,2,4,5-tetrazine-3,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1,4-dihydro-1,2,4,5-tetrazine-3,6-dicarboxylate
PubChem CID5358294
Molecular FormulaC6H8N4O4
Molecular Weight200.15 g/mol
Exact Mass200.05
IUPAC Namedimethyl 1,4-dihydro-1,2,4,5-tetrazine-3,6-dicarboxylate
SMILESCOC(=O)C1=NNC(C(=O)OC)=NN1
InChIInChI=1S/C6H8N4O4/c1-13-5(11)3-7-9-4(10-8-3)6(12)14-2/h1-2H3,(H,7,8)(H,9,10)
InChIKeyBWMHDXXBRBGHHJ-UHFFFAOYSA-N
XLogP-1.85
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.15
LogP ≤ 5-1.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1,4-dihydro-1,2,4,5-tetrazine-3,6-dicarboxylate?
The IUPAC name of dimethyl 1,4-dihydro-1,2,4,5-tetrazine-3,6-dicarboxylate (CID 5358294) is dimethyl 1,4-dihydro-1,2,4,5-tetrazine-3,6-dicarboxylate.
What is the SMILES notation for dimethyl 1,4-dihydro-1,2,4,5-tetrazine-3,6-dicarboxylate?
The canonical SMILES for dimethyl 1,4-dihydro-1,2,4,5-tetrazine-3,6-dicarboxylate is COC(=O)C1=NNC(C(=O)OC)=NN1.
What is the InChIKey of dimethyl 1,4-dihydro-1,2,4,5-tetrazine-3,6-dicarboxylate?
The InChIKey is BWMHDXXBRBGHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N4O4/c1-13-5(11)3-7-9-4(10-8-3)6(12)14-2/h1-2H3,(H,7,8)(H,9,10).
What are the key properties of dimethyl 1,4-dihydro-1,2,4,5-tetrazine-3,6-dicarboxylate?
dimethyl 1,4-dihydro-1,2,4,5-tetrazine-3,6-dicarboxylate has a molecular weight of 200.15 g/mol, XLogP of -1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1,4-dihydro-1,2,4,5-tetrazine-3,6-dicarboxylate is sourced from PubChem (CID 5358294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).