methyl 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]propanoate

C11H15N3O5 — CID 54978349

IUPACmethyl 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]propanoate
SMILESCOC(=O)CCN(C)C(=O)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C11H15N3O5/c1-13(6-5-11(18)19-2)10(17)7-14-9(16)4-3-8(15)12-14/h3-4H,5-7H2,1-2H3,(H,12,15)
InChIKeyHQPNSLMJXKRUIF-UHFFFAOYSA-N
MW269.26 g/mol
LogP-1.44
Rot. Bonds5

About methyl 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]propanoate

methyl 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]propanoate (PubChem CID 54978349) has the molecular formula C11H15N3O5 and a molecular weight of 269.26 g/mol. Its IUPAC name is methyl 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]propanoate
PubChem CID54978349
Molecular FormulaC11H15N3O5
Molecular Weight269.26 g/mol
Exact Mass269.10
IUPAC Namemethyl 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]propanoate
SMILESCOC(=O)CCN(C)C(=O)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C11H15N3O5/c1-13(6-5-11(18)19-2)10(17)7-14-9(16)4-3-8(15)12-14/h3-4H,5-7H2,1-2H3,(H,12,15)
InChIKeyHQPNSLMJXKRUIF-UHFFFAOYSA-N
XLogP-1.44
TPSA101.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 5-1.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]propanoate?
The IUPAC name of methyl 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]propanoate (CID 54978349) is methyl 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]propanoate.
What is the SMILES notation for methyl 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]propanoate?
The canonical SMILES for methyl 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]propanoate is COC(=O)CCN(C)C(=O)Cn1[nH]c(=O)ccc1=O.
What is the InChIKey of methyl 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]propanoate?
The InChIKey is HQPNSLMJXKRUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O5/c1-13(6-5-11(18)19-2)10(17)7-14-9(16)4-3-8(15)12-14/h3-4H,5-7H2,1-2H3,(H,12,15).
What are the key properties of methyl 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]propanoate?
methyl 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]propanoate has a molecular weight of 269.26 g/mol, XLogP of -1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]propanoate is sourced from PubChem (CID 54978349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).