5-oxido-3-(1,2,2-trihydroxyethenyl)-1,6-dihydropyrrolo[2,3-d]pyridazin-5-ium-7-one

C8H7N3O5 — CID 135539625

IUPAC5-oxido-3-(1,2,2-trihydroxyethenyl)-1,6-dihydropyrrolo[2,3-d]pyridazin-5-ium-7-one
SMILESO=c1[nH][n+]([O-])cc2c(C(O)=C(O)O)c[nH]c12
InChIInChI=1S/C8H7N3O5/c12-6(8(14)15)3-1-9-5-4(3)2-11(16)10-7(5)13/h1-2,9,12,14-15H,(H,10,13)
InChIKeyLTRQRKXWGOGKBB-UHFFFAOYSA-N
MW225.16 g/mol
LogP-0.21
Rot. Bonds1

About 5-oxido-3-(1,2,2-trihydroxyethenyl)-1,6-dihydropyrrolo[2,3-d]pyridazin-5-ium-7-one

5-oxido-3-(1,2,2-trihydroxyethenyl)-1,6-dihydropyrrolo[2,3-d]pyridazin-5-ium-7-one (PubChem CID 135539625) has the molecular formula C8H7N3O5 and a molecular weight of 225.16 g/mol. Its IUPAC name is 5-oxido-3-(1,2,2-trihydroxyethenyl)-1,6-dihydropyrrolo[2,3-d]pyridazin-5-ium-7-one.

Molecular Properties

Compound Name5-oxido-3-(1,2,2-trihydroxyethenyl)-1,6-dihydropyrrolo[2,3-d]pyridazin-5-ium-7-one
PubChem CID135539625
Molecular FormulaC8H7N3O5
Molecular Weight225.16 g/mol
Exact Mass225.04
IUPAC Name5-oxido-3-(1,2,2-trihydroxyethenyl)-1,6-dihydropyrrolo[2,3-d]pyridazin-5-ium-7-one
SMILESO=c1[nH][n+]([O-])cc2c(C(O)=C(O)O)c[nH]c12
InChIInChI=1S/C8H7N3O5/c12-6(8(14)15)3-1-9-5-4(3)2-11(16)10-7(5)13/h1-2,9,12,14-15H,(H,10,13)
InChIKeyLTRQRKXWGOGKBB-UHFFFAOYSA-N
XLogP-0.21
TPSA136.28 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.16
LogP ≤ 5-0.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-(aminocarbonyl)-4-methyl-1H-Pyrrole-3-carboxylic acid
CID 18179721
7-Hydroxy-1H-pyrrolo[2,3-C]pyridine-3-carboxylic acid
CID 53413178
2-carbamoyl-1H-pyrrole-3,4-dicarboxylic acid
CID 67533709
6-(2-Hydroxypropan-2-yl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4(3H)-one
CID 135620568
Pyrrolo[2,1-f][1,2,4]triazin-4(1H)-one-2-14C, 6-(1-hydroxy-1-methylethyl)-5-methyl-
CID 136162484
6-(2-hydroxy(213C)propan-2-yl)-5-(113C)methyl-3H-(3,4-13C2,115N)pyrrolo[2,1-f](1,4-15N2)[1,2,4]triazin-4-one
CID 136162500

Frequently Asked Questions

What is the IUPAC name of 5-oxido-3-(1,2,2-trihydroxyethenyl)-1,6-dihydropyrrolo[2,3-d]pyridazin-5-ium-7-one?
The IUPAC name of 5-oxido-3-(1,2,2-trihydroxyethenyl)-1,6-dihydropyrrolo[2,3-d]pyridazin-5-ium-7-one (CID 135539625) is 5-oxido-3-(1,2,2-trihydroxyethenyl)-1,6-dihydropyrrolo[2,3-d]pyridazin-5-ium-7-one.
What is the SMILES notation for 5-oxido-3-(1,2,2-trihydroxyethenyl)-1,6-dihydropyrrolo[2,3-d]pyridazin-5-ium-7-one?
The canonical SMILES for 5-oxido-3-(1,2,2-trihydroxyethenyl)-1,6-dihydropyrrolo[2,3-d]pyridazin-5-ium-7-one is O=c1[nH][n+]([O-])cc2c(C(O)=C(O)O)c[nH]c12.
What is the InChIKey of 5-oxido-3-(1,2,2-trihydroxyethenyl)-1,6-dihydropyrrolo[2,3-d]pyridazin-5-ium-7-one?
The InChIKey is LTRQRKXWGOGKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O5/c12-6(8(14)15)3-1-9-5-4(3)2-11(16)10-7(5)13/h1-2,9,12,14-15H,(H,10,13).
What are the key properties of 5-oxido-3-(1,2,2-trihydroxyethenyl)-1,6-dihydropyrrolo[2,3-d]pyridazin-5-ium-7-one?
5-oxido-3-(1,2,2-trihydroxyethenyl)-1,6-dihydropyrrolo[2,3-d]pyridazin-5-ium-7-one has a molecular weight of 225.16 g/mol, XLogP of -0.21, 1 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxido-3-(1,2,2-trihydroxyethenyl)-1,6-dihydropyrrolo[2,3-d]pyridazin-5-ium-7-one is sourced from PubChem (CID 135539625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).