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

C9H12N4O3 — CID 2837735

IUPAC5a-amino-7-methyl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol
SMILESCC1=[N+]([O-])C2(N)CCc3nonc3C2(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
InChIKeyTZPMRHXGKBJIGV-UHFFFAOYSA-N
MW224.22 g/mol
LogP-0.77
Rot. Bonds

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

5a-amino-7-methyl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol (PubChem CID 2837735) has the molecular formula C9H12N4O3 and a molecular weight of 224.22 g/mol. Its IUPAC name is 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 Name5a-amino-7-methyl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol
PubChem CID2837735
Molecular FormulaC9H12N4O3
Molecular Weight224.22 g/mol
Exact Mass224.09
IUPAC Name5a-amino-7-methyl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol
SMILESCC1=[N+]([O-])C2(N)CCc3nonc3C2(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
InChIKeyTZPMRHXGKBJIGV-UHFFFAOYSA-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'}

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Related Compounds

8-methyl-5,5a,7,8-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-e]indole-6,8a-diol
CID 658250
7-methyl-5,5a,7,8-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-e]indole-6,8a-diol
CID 651882
(5E)-5-(hydroxyimino)-4-[(2E)-2-(hydroxyimino)propyl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol
CID 9585505
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
5a-Amino-8a-hydroxy-4,5,5a,8a-tetrahydro-8h-pyrrolo[3,2-e]-2,1,3-benzoxadiazole 6-oxide
CID 129800497
5-Hydroxyimino-4-(2-hydroxyiminopropyl)-6,7-dihydro-2,1,3-benzoxadiazol-4-ol
CID 2837741
7-amino-7-methyl-4,5,7,8-tetrahydro-8aH-[1,2,5]oxadiazolo[3,4-e]indol-8a-ol 6-oxide
CID 3099461
(5Z)-5-hydroxyimino-4-[(2Z)-2-hydroxyiminopropyl]-6,7-dihydro-2,1,3-benzoxadiazol-4-ol
CID 5719940
4-Hydroxy-5-hydroxyimino-4-(2-iminopropyl)-4,5,6,7-tetrahydrobenzofurazan
CID 9603257
(5aS,7S,8aR)-6-hydroxy-7-methyl-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-8a-ol
CID 823690
(5aS,8aS)-6-hydroxy-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-8a-ol
CID 913345
(7S,8aR)-7-amino-7-methyl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol
CID 1206752

Frequently Asked Questions

What is the IUPAC name of 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 5a-amino-7-methyl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol (CID 2837735) is 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 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 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-])C2(N)CCc3nonc3C2(O)C1.
What is the InChIKey of 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-UHFFFAOYSA-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.
What are the key properties of 5a-amino-7-methyl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol?
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 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 2837735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).