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

C12H17N3O3 — CID 60634918

IUPAC2-[2-(azepan-1-yl)-2-oxoethyl]-1H-pyridazine-3,6-dione
SMILESO=C(Cn1[nH]c(=O)ccc1=O)N1CCCCCC1
InChIInChI=1S/C12H17N3O3/c16-10-5-6-11(17)15(13-10)9-12(18)14-7-3-1-2-4-8-14/h5-6H,1-4,7-9H2,(H,13,16)
InChIKeyYTMRFLDIAYQYFC-UHFFFAOYSA-N
MW251.29 g/mol
LogP-0.06
Rot. Bonds2

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

2-[2-(azepan-1-yl)-2-oxoethyl]-1H-pyridazine-3,6-dione (PubChem CID 60634918) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-[2-(azepan-1-yl)-2-oxoethyl]-1H-pyridazine-3,6-dione.

Molecular Properties

Compound Name2-[2-(azepan-1-yl)-2-oxoethyl]-1H-pyridazine-3,6-dione
PubChem CID60634918
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name2-[2-(azepan-1-yl)-2-oxoethyl]-1H-pyridazine-3,6-dione
SMILESO=C(Cn1[nH]c(=O)ccc1=O)N1CCCCCC1
InChIInChI=1S/C12H17N3O3/c16-10-5-6-11(17)15(13-10)9-12(18)14-7-3-1-2-4-8-14/h5-6H,1-4,7-9H2,(H,13,16)
InChIKeyYTMRFLDIAYQYFC-UHFFFAOYSA-N
XLogP-0.06
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-azepan-1-yl-N-[2-(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)ethyl]acetamide
CID 50958758
2-(2-oxo-2-piperidin-1-ylethyl)-1H-pyridazine-3,6-dione
CID 60634761
N-cyclohexyl-2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)acetamide
CID 60635049
2-[2-oxo-2-(3-oxo-1,4-diazepan-1-yl)ethyl]-1H-pyridazine-3,6-dione
CID 62897452
1-[2-(Azepan-1-yl)-2-oxoethyl]pyridazin-1-ium-3,6-dione
CID 71628690
N-cyclohexyl-2-(3,6-dioxo-1H-pyridazin-2-yl)-N-methylacetamide
CID 167742956

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-yl)-2-oxoethyl]-1H-pyridazine-3,6-dione?
The IUPAC name of 2-[2-(azepan-1-yl)-2-oxoethyl]-1H-pyridazine-3,6-dione (CID 60634918) is 2-[2-(azepan-1-yl)-2-oxoethyl]-1H-pyridazine-3,6-dione.
What is the SMILES notation for 2-[2-(azepan-1-yl)-2-oxoethyl]-1H-pyridazine-3,6-dione?
The canonical SMILES for 2-[2-(azepan-1-yl)-2-oxoethyl]-1H-pyridazine-3,6-dione is O=C(Cn1[nH]c(=O)ccc1=O)N1CCCCCC1.
What is the InChIKey of 2-[2-(azepan-1-yl)-2-oxoethyl]-1H-pyridazine-3,6-dione?
The InChIKey is YTMRFLDIAYQYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c16-10-5-6-11(17)15(13-10)9-12(18)14-7-3-1-2-4-8-14/h5-6H,1-4,7-9H2,(H,13,16).
What are the key properties of 2-[2-(azepan-1-yl)-2-oxoethyl]-1H-pyridazine-3,6-dione?
2-[2-(azepan-1-yl)-2-oxoethyl]-1H-pyridazine-3,6-dione has a molecular weight of 251.29 g/mol, XLogP of -0.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepan-1-yl)-2-oxoethyl]-1H-pyridazine-3,6-dione is sourced from PubChem (CID 60634918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).