ethyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-propylamino]acetate

C13H19N3O5 — CID 61013010

IUPACethyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-propylamino]acetate
SMILESCCCN(CC(=O)OCC)C(=O)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C13H19N3O5/c1-3-7-15(9-13(20)21-4-2)12(19)8-16-11(18)6-5-10(17)14-16/h5-6H,3-4,7-9H2,1-2H3,(H,14,17)
InChIKeyDIIMEZVNDBVMDR-UHFFFAOYSA-N
MW297.31 g/mol
LogP-0.66
Rot. Bonds7

About ethyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-propylamino]acetate

ethyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-propylamino]acetate (PubChem CID 61013010) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is ethyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-propylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-propylamino]acetate
PubChem CID61013010
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Nameethyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-propylamino]acetate
SMILESCCCN(CC(=O)OCC)C(=O)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C13H19N3O5/c1-3-7-15(9-13(20)21-4-2)12(19)8-16-11(18)6-5-10(17)14-16/h5-6H,3-4,7-9H2,1-2H3,(H,14,17)
InChIKeyDIIMEZVNDBVMDR-UHFFFAOYSA-N
XLogP-0.66
TPSA101.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 5-0.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(3,6-dioxo-1H-pyridazin-2-yl)acetate
CID 28888360
ethyl 2-(3,6-dioxo-1H-pyridazin-2-yl)-2-fluoroacetate
CID 81296720
Methyl 2-(3,6-dioxo-1,2-dihydropyridazinyl)acetate
CID 3375754
ethyl 2-[amino-[(E)-4-oxo-4-piperidin-1-ylbut-2-enoyl]amino]acetate
CID 170386447
ethyl 2-[amino-[(E)-4-[ethyl(propyl)amino]-4-oxobut-2-enoyl]amino]acetate;methanol
CID 170570546
2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]acetic acid
CID 43356157
methyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]acetate
CID 43404707
methyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]acetate
CID 43407597
2-[2-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione
CID 51082533
2-[2-(2,5-dimethylmorpholin-4-yl)-2-oxoethyl]-1H-pyridazine-3,6-dione
CID 53525995
2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-ethylamino]acetic acid
CID 54901506
methyl 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]propanoate
CID 54978349

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-propylamino]acetate?
The IUPAC name of ethyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-propylamino]acetate (CID 61013010) is ethyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-propylamino]acetate.
What is the SMILES notation for ethyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-propylamino]acetate?
The canonical SMILES for ethyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-propylamino]acetate is CCCN(CC(=O)OCC)C(=O)Cn1[nH]c(=O)ccc1=O.
What is the InChIKey of ethyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-propylamino]acetate?
The InChIKey is DIIMEZVNDBVMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5/c1-3-7-15(9-13(20)21-4-2)12(19)8-16-11(18)6-5-10(17)14-16/h5-6H,3-4,7-9H2,1-2H3,(H,14,17).
What are the key properties of ethyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-propylamino]acetate?
ethyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-propylamino]acetate has a molecular weight of 297.31 g/mol, XLogP of -0.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-propylamino]acetate is sourced from PubChem (CID 61013010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).