2-[2-[2-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione

C13H19N3O4 — CID 116636110

IUPAC2-[2-[2-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione
SMILESO=C(Cn1[nH]c(=O)ccc1=O)N1CCCCCC1CO
InChIInChI=1S/C13H19N3O4/c17-9-10-4-2-1-3-7-15(10)13(20)8-16-12(19)6-5-11(18)14-16/h5-6,10,17H,1-4,7-9H2,(H,14,18)
InChIKeyHRSVEDRPDGKGIQ-UHFFFAOYSA-N
MW281.31 g/mol
LogP-0.70
Rot. Bonds3

About 2-[2-[2-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione

2-[2-[2-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione (PubChem CID 116636110) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-[2-[2-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione.

Molecular Properties

Compound Name2-[2-[2-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione
PubChem CID116636110
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name2-[2-[2-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione
SMILESO=C(Cn1[nH]c(=O)ccc1=O)N1CCCCCC1CO
InChIInChI=1S/C13H19N3O4/c17-9-10-4-2-1-3-7-15(10)13(20)8-16-12(19)6-5-11(18)14-16/h5-6,10,17H,1-4,7-9H2,(H,14,18)
InChIKeyHRSVEDRPDGKGIQ-UHFFFAOYSA-N
XLogP-0.70
TPSA95.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione
CID 43572846
2-[2-[2-(2-hydroxyethyl)piperidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione
CID 60956364
N-cyclohexyl-2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(2-hydroxyethyl)acetamide
CID 61582147
N-cyclopentyl-2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(2-hydroxyethyl)acetamide
CID 61584914
2-[2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione
CID 62467009
1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]azepane-2-carboxylic acid
CID 64560125
2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(2-hydroxycyclohexyl)-N-methylacetamide
CID 102634958
2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(2-hydroxycycloheptyl)acetamide
CID 104282336
2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(6-hydroxyhexyl)acetamide
CID 107363302

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione?
The IUPAC name of 2-[2-[2-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione (CID 116636110) is 2-[2-[2-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione.
What is the SMILES notation for 2-[2-[2-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione?
The canonical SMILES for 2-[2-[2-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione is O=C(Cn1[nH]c(=O)ccc1=O)N1CCCCCC1CO.
What is the InChIKey of 2-[2-[2-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione?
The InChIKey is HRSVEDRPDGKGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c17-9-10-4-2-1-3-7-15(10)13(20)8-16-12(19)6-5-11(18)14-16/h5-6,10,17H,1-4,7-9H2,(H,14,18).
What are the key properties of 2-[2-[2-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione?
2-[2-[2-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione has a molecular weight of 281.31 g/mol, XLogP of -0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione is sourced from PubChem (CID 116636110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).