2-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]-1H-pyridazine-3,6-dione

C13H17N3O4 — CID 63763083

IUPAC2-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]-1H-pyridazine-3,6-dione
SMILESO=C(Cn1[nH]c(=O)ccc1=O)N1C2CCC1CC(O)C2
InChIInChI=1S/C13H17N3O4/c17-10-5-8-1-2-9(6-10)16(8)13(20)7-15-12(19)4-3-11(18)14-15/h3-4,8-10,17H,1-2,5-7H2,(H,14,18)
InChIKeyPUSHVOQZSTYDQM-UHFFFAOYSA-N
MW279.30 g/mol
LogP-0.95
Rot. Bonds2

About 2-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]-1H-pyridazine-3,6-dione

2-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]-1H-pyridazine-3,6-dione (PubChem CID 63763083) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]-1H-pyridazine-3,6-dione.

Molecular Properties

Compound Name2-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]-1H-pyridazine-3,6-dione
PubChem CID63763083
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name2-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]-1H-pyridazine-3,6-dione
SMILESO=C(Cn1[nH]c(=O)ccc1=O)N1C2CCC1CC(O)C2
InChIInChI=1S/C13H17N3O4/c17-10-5-8-1-2-9(6-10)16(8)13(20)7-15-12(19)4-3-11(18)14-15/h3-4,8-10,17H,1-2,5-7H2,(H,14,18)
InChIKeyPUSHVOQZSTYDQM-UHFFFAOYSA-N
XLogP-0.95
TPSA95.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 5-0.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]-1H-pyridazine-3,6-dione?
The IUPAC name of 2-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]-1H-pyridazine-3,6-dione (CID 63763083) is 2-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]-1H-pyridazine-3,6-dione.
What is the SMILES notation for 2-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]-1H-pyridazine-3,6-dione?
The canonical SMILES for 2-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]-1H-pyridazine-3,6-dione is O=C(Cn1[nH]c(=O)ccc1=O)N1C2CCC1CC(O)C2.
What is the InChIKey of 2-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]-1H-pyridazine-3,6-dione?
The InChIKey is PUSHVOQZSTYDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c17-10-5-8-1-2-9(6-10)16(8)13(20)7-15-12(19)4-3-11(18)14-15/h3-4,8-10,17H,1-2,5-7H2,(H,14,18).
What are the key properties of 2-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]-1H-pyridazine-3,6-dione?
2-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]-1H-pyridazine-3,6-dione has a molecular weight of 279.30 g/mol, XLogP of -0.95, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]-1H-pyridazine-3,6-dione is sourced from PubChem (CID 63763083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).