methyl 2-[[6-(dimethylcarbamoyl)-1,2,4,5-tetrazine-3-carbonyl]amino]acetate

C9H12N6O4 — CID 59153694

IUPACmethyl 2-[[6-(dimethylcarbamoyl)-1,2,4,5-tetrazine-3-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1nnc(C(=O)N(C)C)nn1
InChIInChI=1S/C9H12N6O4/c1-15(2)9(18)7-13-11-6(12-14-7)8(17)10-4-5(16)19-3/h4H2,1-3H3,(H,10,17)
InChIKeyUWIMHDOGSRHKIL-UHFFFAOYSA-N
MW268.23 g/mol
LogP-2.13
Rot. Bonds4

About methyl 2-[[6-(dimethylcarbamoyl)-1,2,4,5-tetrazine-3-carbonyl]amino]acetate

methyl 2-[[6-(dimethylcarbamoyl)-1,2,4,5-tetrazine-3-carbonyl]amino]acetate (PubChem CID 59153694) has the molecular formula C9H12N6O4 and a molecular weight of 268.23 g/mol. Its IUPAC name is methyl 2-[[6-(dimethylcarbamoyl)-1,2,4,5-tetrazine-3-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[6-(dimethylcarbamoyl)-1,2,4,5-tetrazine-3-carbonyl]amino]acetate
PubChem CID59153694
Molecular FormulaC9H12N6O4
Molecular Weight268.23 g/mol
Exact Mass268.09
IUPAC Namemethyl 2-[[6-(dimethylcarbamoyl)-1,2,4,5-tetrazine-3-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1nnc(C(=O)N(C)C)nn1
InChIInChI=1S/C9H12N6O4/c1-15(2)9(18)7-13-11-6(12-14-7)8(17)10-4-5(16)19-3/h4H2,1-3H3,(H,10,17)
InChIKeyUWIMHDOGSRHKIL-UHFFFAOYSA-N
XLogP-2.13
TPSA127.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 5-2.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-(dimethylcarbamoyl)-1,2,4,5-tetrazine-3-carbonyl]amino]acetate?
The IUPAC name of methyl 2-[[6-(dimethylcarbamoyl)-1,2,4,5-tetrazine-3-carbonyl]amino]acetate (CID 59153694) is methyl 2-[[6-(dimethylcarbamoyl)-1,2,4,5-tetrazine-3-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[6-(dimethylcarbamoyl)-1,2,4,5-tetrazine-3-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[6-(dimethylcarbamoyl)-1,2,4,5-tetrazine-3-carbonyl]amino]acetate is COC(=O)CNC(=O)c1nnc(C(=O)N(C)C)nn1.
What is the InChIKey of methyl 2-[[6-(dimethylcarbamoyl)-1,2,4,5-tetrazine-3-carbonyl]amino]acetate?
The InChIKey is UWIMHDOGSRHKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N6O4/c1-15(2)9(18)7-13-11-6(12-14-7)8(17)10-4-5(16)19-3/h4H2,1-3H3,(H,10,17).
What are the key properties of methyl 2-[[6-(dimethylcarbamoyl)-1,2,4,5-tetrazine-3-carbonyl]amino]acetate?
methyl 2-[[6-(dimethylcarbamoyl)-1,2,4,5-tetrazine-3-carbonyl]amino]acetate has a molecular weight of 268.23 g/mol, XLogP of -2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-(dimethylcarbamoyl)-1,2,4,5-tetrazine-3-carbonyl]amino]acetate is sourced from PubChem (CID 59153694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).