(5aR,8aS)-5a-amino-7-methyl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol

C9H12N4O3 — CID 1376761

IUPAC(5aR,8aS)-5a-amino-7-methyl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol
SMILESCC1=[N+]([O-])[C@]2(N)CCc3nonc3[C@@]2(O)C1
InChIInChI=1S/C9H12N4O3/c1-5-4-8(14)7-6(11-16-12-7)2-3-9(8,10)13(5)15/h14H,2-4,10H2,1H3/t8-,9+/m0/s1
InChIKeyTZPMRHXGKBJIGV-DTWKUNHWSA-N
MW224.22 g/mol
LogP-0.77
Rot. Bonds

About (5aR,8aS)-5a-amino-7-methyl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol

(5aR,8aS)-5a-amino-7-methyl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol (PubChem CID 1376761) has the molecular formula C9H12N4O3 and a molecular weight of 224.22 g/mol. Its IUPAC name is (5aR,8aS)-5a-amino-7-methyl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol.

Molecular Properties

Compound Name(5aR,8aS)-5a-amino-7-methyl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol
PubChem CID1376761
Molecular FormulaC9H12N4O3
Molecular Weight224.22 g/mol
Exact Mass224.09
IUPAC Name(5aR,8aS)-5a-amino-7-methyl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol
SMILESCC1=[N+]([O-])[C@]2(N)CCc3nonc3[C@@]2(O)C1
InChIInChI=1S/C9H12N4O3/c1-5-4-8(14)7-6(11-16-12-7)2-3-9(8,10)13(5)15/h14H,2-4,10H2,1H3/t8-,9+/m0/s1
InChIKeyTZPMRHXGKBJIGV-DTWKUNHWSA-N
XLogP-0.77
TPSA111.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5aR,8aS)-5a-amino-7-methyl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-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 (5aR,8aS)-5a-amino-7-methyl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol?
The IUPAC name of (5aR,8aS)-5a-amino-7-methyl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol (CID 1376761) is (5aR,8aS)-5a-amino-7-methyl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol.
What is the SMILES notation for (5aR,8aS)-5a-amino-7-methyl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol?
The canonical SMILES for (5aR,8aS)-5a-amino-7-methyl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol is CC1=[N+]([O-])[C@]2(N)CCc3nonc3[C@@]2(O)C1.
What is the InChIKey of (5aR,8aS)-5a-amino-7-methyl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol?
The InChIKey is TZPMRHXGKBJIGV-DTWKUNHWSA-N. The full InChI is InChI=1S/C9H12N4O3/c1-5-4-8(14)7-6(11-16-12-7)2-3-9(8,10)13(5)15/h14H,2-4,10H2,1H3/t8-,9+/m0/s1.
What are the key properties of (5aR,8aS)-5a-amino-7-methyl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol?
(5aR,8aS)-5a-amino-7-methyl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol has a molecular weight of 224.22 g/mol, XLogP of -0.77, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,8aS)-5a-amino-7-methyl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol is sourced from PubChem (CID 1376761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).