8-oxido-2,4,4a,5,6,7-hexahydro-1H-pyrrolo[1,2-b]pyridazin-8-ium-3-one

C7H12N2O2 — CID 87196113

IUPAC8-oxido-2,4,4a,5,6,7-hexahydro-1H-pyrrolo[1,2-b]pyridazin-8-ium-3-one
SMILESO=C1CN[N+]2([O-])CCCC2C1
InChIInChI=1S/C7H12N2O2/c10-7-4-6-2-1-3-9(6,11)8-5-7/h6,8H,1-5H2
InChIKeyZYKFDLRGXKZRPC-UHFFFAOYSA-N
MW156.18 g/mol
LogP-0.06
Rot. Bonds

About 8-oxido-2,4,4a,5,6,7-hexahydro-1H-pyrrolo[1,2-b]pyridazin-8-ium-3-one

8-oxido-2,4,4a,5,6,7-hexahydro-1H-pyrrolo[1,2-b]pyridazin-8-ium-3-one (PubChem CID 87196113) has the molecular formula C7H12N2O2 and a molecular weight of 156.18 g/mol. Its IUPAC name is 8-oxido-2,4,4a,5,6,7-hexahydro-1H-pyrrolo[1,2-b]pyridazin-8-ium-3-one.

Molecular Properties

Compound Name8-oxido-2,4,4a,5,6,7-hexahydro-1H-pyrrolo[1,2-b]pyridazin-8-ium-3-one
PubChem CID87196113
Molecular FormulaC7H12N2O2
Molecular Weight156.18 g/mol
Exact Mass156.09
IUPAC Name8-oxido-2,4,4a,5,6,7-hexahydro-1H-pyrrolo[1,2-b]pyridazin-8-ium-3-one
SMILESO=C1CN[N+]2([O-])CCCC2C1
InChIInChI=1S/C7H12N2O2/c10-7-4-6-2-1-3-9(6,11)8-5-7/h6,8H,1-5H2
InChIKeyZYKFDLRGXKZRPC-UHFFFAOYSA-N
XLogP-0.06
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 8-oxido-2,4,4a,5,6,7-hexahydro-1H-pyrrolo[1,2-b]pyridazin-8-ium-3-one with MolForge

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Related Compounds

Diazabicyclo[4.3.0]nonan-7-one
CID 54106005
1,2,3,4,4a,7-Hexahydropyrrolo[1,2-b]pyridazine-5,6-dione
CID 118624528
2,3,4a,5,6,7-hexahydro-1H-pyrrolo[1,2-b]pyridazin-4-one
CID 130133494

Frequently Asked Questions

What is the IUPAC name of 8-oxido-2,4,4a,5,6,7-hexahydro-1H-pyrrolo[1,2-b]pyridazin-8-ium-3-one?
The IUPAC name of 8-oxido-2,4,4a,5,6,7-hexahydro-1H-pyrrolo[1,2-b]pyridazin-8-ium-3-one (CID 87196113) is 8-oxido-2,4,4a,5,6,7-hexahydro-1H-pyrrolo[1,2-b]pyridazin-8-ium-3-one.
What is the SMILES notation for 8-oxido-2,4,4a,5,6,7-hexahydro-1H-pyrrolo[1,2-b]pyridazin-8-ium-3-one?
The canonical SMILES for 8-oxido-2,4,4a,5,6,7-hexahydro-1H-pyrrolo[1,2-b]pyridazin-8-ium-3-one is O=C1CN[N+]2([O-])CCCC2C1.
What is the InChIKey of 8-oxido-2,4,4a,5,6,7-hexahydro-1H-pyrrolo[1,2-b]pyridazin-8-ium-3-one?
The InChIKey is ZYKFDLRGXKZRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O2/c10-7-4-6-2-1-3-9(6,11)8-5-7/h6,8H,1-5H2.
What are the key properties of 8-oxido-2,4,4a,5,6,7-hexahydro-1H-pyrrolo[1,2-b]pyridazin-8-ium-3-one?
8-oxido-2,4,4a,5,6,7-hexahydro-1H-pyrrolo[1,2-b]pyridazin-8-ium-3-one has a molecular weight of 156.18 g/mol, XLogP of -0.06, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxido-2,4,4a,5,6,7-hexahydro-1H-pyrrolo[1,2-b]pyridazin-8-ium-3-one is sourced from PubChem (CID 87196113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).