methyl 3-amino-1,1,5-trioxo-6-prop-2-enyl-1,2,4,6-thiatriazine-2-carboxylate

C7H10N4O5S — CID 110188257

IUPACmethyl 3-amino-1,1,5-trioxo-6-prop-2-enyl-1,2,4,6-thiatriazine-2-carboxylate
SMILESC=CCN1C(=O)N=C(N)N(C(=O)OC)S1(=O)=O
InChIInChI=1S/C7H10N4O5S/c1-3-4-10-6(12)9-5(8)11(7(13)16-2)17(10,14)15/h3H,1,4H2,2H3,(H2,8,9,12)
InChIKeyIRIWBTRAYJZBJB-UHFFFAOYSA-N
MW262.25 g/mol
LogP-0.76
Rot. Bonds2

About methyl 3-amino-1,1,5-trioxo-6-prop-2-enyl-1,2,4,6-thiatriazine-2-carboxylate

methyl 3-amino-1,1,5-trioxo-6-prop-2-enyl-1,2,4,6-thiatriazine-2-carboxylate (PubChem CID 110188257) has the molecular formula C7H10N4O5S and a molecular weight of 262.25 g/mol. Its IUPAC name is methyl 3-amino-1,1,5-trioxo-6-prop-2-enyl-1,2,4,6-thiatriazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-1,1,5-trioxo-6-prop-2-enyl-1,2,4,6-thiatriazine-2-carboxylate
PubChem CID110188257
Molecular FormulaC7H10N4O5S
Molecular Weight262.25 g/mol
Exact Mass262.04
IUPAC Namemethyl 3-amino-1,1,5-trioxo-6-prop-2-enyl-1,2,4,6-thiatriazine-2-carboxylate
SMILESC=CCN1C(=O)N=C(N)N(C(=O)OC)S1(=O)=O
InChIInChI=1S/C7H10N4O5S/c1-3-4-10-6(12)9-5(8)11(7(13)16-2)17(10,14)15/h3H,1,4H2,2H3,(H2,8,9,12)
InChIKeyIRIWBTRAYJZBJB-UHFFFAOYSA-N
XLogP-0.76
TPSA122.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.25
LogP ≤ 5-0.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-1,1,5-trioxo-6-prop-2-enyl-1,2,4,6-thiatriazine-2-carboxylate?
The IUPAC name of methyl 3-amino-1,1,5-trioxo-6-prop-2-enyl-1,2,4,6-thiatriazine-2-carboxylate (CID 110188257) is methyl 3-amino-1,1,5-trioxo-6-prop-2-enyl-1,2,4,6-thiatriazine-2-carboxylate.
What is the SMILES notation for methyl 3-amino-1,1,5-trioxo-6-prop-2-enyl-1,2,4,6-thiatriazine-2-carboxylate?
The canonical SMILES for methyl 3-amino-1,1,5-trioxo-6-prop-2-enyl-1,2,4,6-thiatriazine-2-carboxylate is C=CCN1C(=O)N=C(N)N(C(=O)OC)S1(=O)=O.
What is the InChIKey of methyl 3-amino-1,1,5-trioxo-6-prop-2-enyl-1,2,4,6-thiatriazine-2-carboxylate?
The InChIKey is IRIWBTRAYJZBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4O5S/c1-3-4-10-6(12)9-5(8)11(7(13)16-2)17(10,14)15/h3H,1,4H2,2H3,(H2,8,9,12).
What are the key properties of methyl 3-amino-1,1,5-trioxo-6-prop-2-enyl-1,2,4,6-thiatriazine-2-carboxylate?
methyl 3-amino-1,1,5-trioxo-6-prop-2-enyl-1,2,4,6-thiatriazine-2-carboxylate has a molecular weight of 262.25 g/mol, XLogP of -0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-1,1,5-trioxo-6-prop-2-enyl-1,2,4,6-thiatriazine-2-carboxylate is sourced from PubChem (CID 110188257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).