5a-amino-7-methyl-3,6-dioxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-8a-ol

C9H12N4O4 — CID 2837739

IUPAC5a-amino-7-methyl-3,6-dioxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-8a-ol
SMILESCC1=[N+]([O-])C2(N)CCc3c(no[n+]3[O-])C2(O)C1
InChIInChI=1S/C9H12N4O4/c1-5-4-8(14)7-6(13(16)17-11-7)2-3-9(8,10)12(5)15/h14H,2-4,10H2,1H3
InChIKeyWALVBICTBBHOJN-UHFFFAOYSA-N
MW240.22 g/mol
LogP-1.53
Rot. Bonds

About 5a-amino-7-methyl-3,6-dioxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-8a-ol

5a-amino-7-methyl-3,6-dioxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-8a-ol (PubChem CID 2837739) has the molecular formula C9H12N4O4 and a molecular weight of 240.22 g/mol. Its IUPAC name is 5a-amino-7-methyl-3,6-dioxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-8a-ol.

Molecular Properties

Compound Name5a-amino-7-methyl-3,6-dioxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-8a-ol
PubChem CID2837739
Molecular FormulaC9H12N4O4
Molecular Weight240.22 g/mol
Exact Mass240.09
IUPAC Name5a-amino-7-methyl-3,6-dioxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-8a-ol
SMILESCC1=[N+]([O-])C2(N)CCc3c(no[n+]3[O-])C2(O)C1
InChIInChI=1S/C9H12N4O4/c1-5-4-8(14)7-6(13(16)17-11-7)2-3-9(8,10)12(5)15/h14H,2-4,10H2,1H3
InChIKeyWALVBICTBBHOJN-UHFFFAOYSA-N
XLogP-1.53
TPSA125.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 5-1.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5a-amino-7-methyl-3,6-dioxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-8a-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5a-amino-7-methyl-3,6-dioxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-8a-ol?
The IUPAC name of 5a-amino-7-methyl-3,6-dioxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-8a-ol (CID 2837739) is 5a-amino-7-methyl-3,6-dioxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-8a-ol.
What is the SMILES notation for 5a-amino-7-methyl-3,6-dioxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-8a-ol?
The canonical SMILES for 5a-amino-7-methyl-3,6-dioxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-8a-ol is CC1=[N+]([O-])C2(N)CCc3c(no[n+]3[O-])C2(O)C1.
What is the InChIKey of 5a-amino-7-methyl-3,6-dioxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-8a-ol?
The InChIKey is WALVBICTBBHOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O4/c1-5-4-8(14)7-6(13(16)17-11-7)2-3-9(8,10)12(5)15/h14H,2-4,10H2,1H3.
What are the key properties of 5a-amino-7-methyl-3,6-dioxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-8a-ol?
5a-amino-7-methyl-3,6-dioxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-8a-ol has a molecular weight of 240.22 g/mol, XLogP of -1.53, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5a-amino-7-methyl-3,6-dioxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-8a-ol is sourced from PubChem (CID 2837739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).