[(7R,8aR)-8a-hydroxy-7-methyl-3,6-dioxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-7-yl]azanium

C9H13N4O4+ — CID 7034988

IUPAC[(7R,8aR)-8a-hydroxy-7-methyl-3,6-dioxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-7-yl]azanium
SMILESC[C@]1([NH3+])C[C@]2(O)C(=[N+]1[O-])CCc1c2no[n+]1[O-]
InChIInChI=1S/C9H12N4O4/c1-8(10)4-9(14)6(12(8)15)3-2-5-7(9)11-17-13(5)16/h14H,2-4,10H2,1H3/p+1/t8-,9+/m1/s1
InChIKeyWSAZQSJWRVMSPB-BDAKNGLRSA-O
MW241.23 g/mol
LogP-2.25
Rot. Bonds

About [(7R,8aR)-8a-hydroxy-7-methyl-3,6-dioxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-7-yl]azanium

[(7R,8aR)-8a-hydroxy-7-methyl-3,6-dioxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-7-yl]azanium (PubChem CID 7034988) has the molecular formula C9H13N4O4+ and a molecular weight of 241.23 g/mol. Its IUPAC name is [(7R,8aR)-8a-hydroxy-7-methyl-3,6-dioxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-7-yl]azanium.

Molecular Properties

Compound Name[(7R,8aR)-8a-hydroxy-7-methyl-3,6-dioxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-7-yl]azanium
PubChem CID7034988
Molecular FormulaC9H13N4O4+
Molecular Weight241.23 g/mol
Exact Mass241.09
IUPAC Name[(7R,8aR)-8a-hydroxy-7-methyl-3,6-dioxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-7-yl]azanium
SMILESC[C@]1([NH3+])C[C@]2(O)C(=[N+]1[O-])CCc1c2no[n+]1[O-]
InChIInChI=1S/C9H12N4O4/c1-8(10)4-9(14)6(12(8)15)3-2-5-7(9)11-17-13(5)16/h14H,2-4,10H2,1H3/p+1/t8-,9+/m1/s1
InChIKeyWSAZQSJWRVMSPB-BDAKNGLRSA-O
XLogP-2.25
TPSA126.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.23
LogP ≤ 5-2.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5a-amino-7-methyl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol
CID 2837735
(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
(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
(7R,8aR)-7-amino-7-methyl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol
CID 1206753
(7S,8aS)-7-amino-7-methyl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol
CID 1206754
(7R,8aS)-7-amino-7-methyl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol
CID 1206755

Frequently Asked Questions

What is the IUPAC name of [(7R,8aR)-8a-hydroxy-7-methyl-3,6-dioxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-7-yl]azanium?
The IUPAC name of [(7R,8aR)-8a-hydroxy-7-methyl-3,6-dioxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-7-yl]azanium (CID 7034988) is [(7R,8aR)-8a-hydroxy-7-methyl-3,6-dioxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-7-yl]azanium.
What is the SMILES notation for [(7R,8aR)-8a-hydroxy-7-methyl-3,6-dioxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-7-yl]azanium?
The canonical SMILES for [(7R,8aR)-8a-hydroxy-7-methyl-3,6-dioxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-7-yl]azanium is C[C@]1([NH3+])C[C@]2(O)C(=[N+]1[O-])CCc1c2no[n+]1[O-].
What is the InChIKey of [(7R,8aR)-8a-hydroxy-7-methyl-3,6-dioxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-7-yl]azanium?
The InChIKey is WSAZQSJWRVMSPB-BDAKNGLRSA-O. The full InChI is InChI=1S/C9H12N4O4/c1-8(10)4-9(14)6(12(8)15)3-2-5-7(9)11-17-13(5)16/h14H,2-4,10H2,1H3/p+1/t8-,9+/m1/s1.
What are the key properties of [(7R,8aR)-8a-hydroxy-7-methyl-3,6-dioxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-7-yl]azanium?
[(7R,8aR)-8a-hydroxy-7-methyl-3,6-dioxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-7-yl]azanium has a molecular weight of 241.23 g/mol, XLogP of -2.25, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8aR)-8a-hydroxy-7-methyl-3,6-dioxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-7-yl]azanium is sourced from PubChem (CID 7034988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).