2-[2-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-oxoethyl]-1H-pyridazine-3,6-dione

C12H14N4O5 — CID 66068512

IUPAC2-[2-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-oxoethyl]-1H-pyridazine-3,6-dione
SMILESCCC1C(=O)NC(=O)CN1C(=O)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C12H14N4O5/c1-2-7-12(21)13-9(18)5-15(7)11(20)6-16-10(19)4-3-8(17)14-16/h3-4,7H,2,5-6H2,1H3,(H,14,17)(H,13,18,21)
InChIKeyDNJXQAVCPUUSTJ-UHFFFAOYSA-N
MW294.27 g/mol
LogP-2.20
Rot. Bonds3

About 2-[2-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-oxoethyl]-1H-pyridazine-3,6-dione

2-[2-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-oxoethyl]-1H-pyridazine-3,6-dione (PubChem CID 66068512) has the molecular formula C12H14N4O5 and a molecular weight of 294.27 g/mol. Its IUPAC name is 2-[2-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-oxoethyl]-1H-pyridazine-3,6-dione.

Molecular Properties

Compound Name2-[2-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-oxoethyl]-1H-pyridazine-3,6-dione
PubChem CID66068512
Molecular FormulaC12H14N4O5
Molecular Weight294.27 g/mol
Exact Mass294.10
IUPAC Name2-[2-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-oxoethyl]-1H-pyridazine-3,6-dione
SMILESCCC1C(=O)NC(=O)CN1C(=O)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C12H14N4O5/c1-2-7-12(21)13-9(18)5-15(7)11(20)6-16-10(19)4-3-8(17)14-16/h3-4,7H,2,5-6H2,1H3,(H,14,17)(H,13,18,21)
InChIKeyDNJXQAVCPUUSTJ-UHFFFAOYSA-N
XLogP-2.20
TPSA121.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 5-2.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-oxoethyl]-1H-pyridazine-3,6-dione?
The IUPAC name of 2-[2-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-oxoethyl]-1H-pyridazine-3,6-dione (CID 66068512) is 2-[2-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-oxoethyl]-1H-pyridazine-3,6-dione.
What is the SMILES notation for 2-[2-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-oxoethyl]-1H-pyridazine-3,6-dione?
The canonical SMILES for 2-[2-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-oxoethyl]-1H-pyridazine-3,6-dione is CCC1C(=O)NC(=O)CN1C(=O)Cn1[nH]c(=O)ccc1=O.
What is the InChIKey of 2-[2-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-oxoethyl]-1H-pyridazine-3,6-dione?
The InChIKey is DNJXQAVCPUUSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O5/c1-2-7-12(21)13-9(18)5-15(7)11(20)6-16-10(19)4-3-8(17)14-16/h3-4,7H,2,5-6H2,1H3,(H,14,17)(H,13,18,21).
What are the key properties of 2-[2-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-oxoethyl]-1H-pyridazine-3,6-dione?
2-[2-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-oxoethyl]-1H-pyridazine-3,6-dione has a molecular weight of 294.27 g/mol, XLogP of -2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-oxoethyl]-1H-pyridazine-3,6-dione is sourced from PubChem (CID 66068512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).