8-methyl-7-morpholin-4-yl-3,6-dioxido-4,5,7,8-tetrahydropyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-8a-ol

C13H18N4O5 — CID 3092292

IUPAC8-methyl-7-morpholin-4-yl-3,6-dioxido-4,5,7,8-tetrahydropyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-8a-ol
SMILESCC1C(N2CCOCC2)[N+]([O-])=C2CCc3c(no[n+]3[O-])C21O
InChIInChI=1S/C13H18N4O5/c1-8-12(15-4-6-21-7-5-15)16(19)10-3-2-9-11(13(8,10)18)14-22-17(9)20/h8,12,18H,2-7H2,1H3
InChIKeyQHHPNWHXZRWHCV-UHFFFAOYSA-N
MW310.31 g/mol
LogP-1.30
Rot. Bonds1

About 8-methyl-7-morpholin-4-yl-3,6-dioxido-4,5,7,8-tetrahydropyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-8a-ol

8-methyl-7-morpholin-4-yl-3,6-dioxido-4,5,7,8-tetrahydropyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-8a-ol (PubChem CID 3092292) has the molecular formula C13H18N4O5 and a molecular weight of 310.31 g/mol. Its IUPAC name is 8-methyl-7-morpholin-4-yl-3,6-dioxido-4,5,7,8-tetrahydropyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-8a-ol.

Molecular Properties

Compound Name8-methyl-7-morpholin-4-yl-3,6-dioxido-4,5,7,8-tetrahydropyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-8a-ol
PubChem CID3092292
Molecular FormulaC13H18N4O5
Molecular Weight310.31 g/mol
Exact Mass310.13
IUPAC Name8-methyl-7-morpholin-4-yl-3,6-dioxido-4,5,7,8-tetrahydropyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-8a-ol
SMILESCC1C(N2CCOCC2)[N+]([O-])=C2CCc3c(no[n+]3[O-])C21O
InChIInChI=1S/C13H18N4O5/c1-8-12(15-4-6-21-7-5-15)16(19)10-3-2-9-11(13(8,10)18)14-22-17(9)20/h8,12,18H,2-7H2,1H3
InChIKeyQHHPNWHXZRWHCV-UHFFFAOYSA-N
XLogP-1.30
TPSA111.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 5-1.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-7-morpholin-4-yl-3,6-dioxido-4,5,7,8-tetrahydropyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-8a-ol?
The IUPAC name of 8-methyl-7-morpholin-4-yl-3,6-dioxido-4,5,7,8-tetrahydropyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-8a-ol (CID 3092292) is 8-methyl-7-morpholin-4-yl-3,6-dioxido-4,5,7,8-tetrahydropyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-8a-ol.
What is the SMILES notation for 8-methyl-7-morpholin-4-yl-3,6-dioxido-4,5,7,8-tetrahydropyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-8a-ol?
The canonical SMILES for 8-methyl-7-morpholin-4-yl-3,6-dioxido-4,5,7,8-tetrahydropyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-8a-ol is CC1C(N2CCOCC2)[N+]([O-])=C2CCc3c(no[n+]3[O-])C21O.
What is the InChIKey of 8-methyl-7-morpholin-4-yl-3,6-dioxido-4,5,7,8-tetrahydropyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-8a-ol?
The InChIKey is QHHPNWHXZRWHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O5/c1-8-12(15-4-6-21-7-5-15)16(19)10-3-2-9-11(13(8,10)18)14-22-17(9)20/h8,12,18H,2-7H2,1H3.
What are the key properties of 8-methyl-7-morpholin-4-yl-3,6-dioxido-4,5,7,8-tetrahydropyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-8a-ol?
8-methyl-7-morpholin-4-yl-3,6-dioxido-4,5,7,8-tetrahydropyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-8a-ol has a molecular weight of 310.31 g/mol, XLogP of -1.30, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-7-morpholin-4-yl-3,6-dioxido-4,5,7,8-tetrahydropyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-8a-ol is sourced from PubChem (CID 3092292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).