methyl 4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]butanoate

C12H17N3O5 — CID 60714511

IUPACmethyl 4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C12H17N3O5/c1-14(7-3-4-12(19)20-2)11(18)8-15-10(17)6-5-9(16)13-15/h5-6H,3-4,7-8H2,1-2H3,(H,13,16)
InChIKeyVOCBYTAEZKUCKF-UHFFFAOYSA-N
MW283.28 g/mol
LogP-1.05
Rot. Bonds6

About methyl 4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]butanoate

methyl 4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]butanoate (PubChem CID 60714511) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is methyl 4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]butanoate
PubChem CID60714511
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Namemethyl 4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C12H17N3O5/c1-14(7-3-4-12(19)20-2)11(18)8-15-10(17)6-5-9(16)13-15/h5-6H,3-4,7-8H2,1-2H3,(H,13,16)
InChIKeyVOCBYTAEZKUCKF-UHFFFAOYSA-N
XLogP-1.05
TPSA101.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 5-1.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]butanoate?
The IUPAC name of methyl 4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]butanoate (CID 60714511) is methyl 4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]butanoate.
What is the SMILES notation for methyl 4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]butanoate?
The canonical SMILES for methyl 4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]butanoate is COC(=O)CCCN(C)C(=O)Cn1[nH]c(=O)ccc1=O.
What is the InChIKey of methyl 4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]butanoate?
The InChIKey is VOCBYTAEZKUCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-14(7-3-4-12(19)20-2)11(18)8-15-10(17)6-5-9(16)13-15/h5-6H,3-4,7-8H2,1-2H3,(H,13,16).
What are the key properties of methyl 4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]butanoate?
methyl 4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]butanoate has a molecular weight of 283.28 g/mol, XLogP of -1.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]butanoate is sourced from PubChem (CID 60714511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).