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

C13H18N4O5 — CID 2837738

IUPAC7-methyl-7-morpholin-4-yl-3,6-dioxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-8a-ol
SMILESCC1(N2CCOCC2)CC2(O)C(=[N+]1[O-])CCc1c2no[n+]1[O-]
InChIInChI=1S/C13H18N4O5/c1-12(15-4-6-21-7-5-15)8-13(18)10(16(12)19)3-2-9-11(13)14-22-17(9)20/h18H,2-8H2,1H3
InChIKeyKEIHFIXVIPZFLH-UHFFFAOYSA-N
MW310.31 g/mol
LogP-1.15
Rot. Bonds1

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

7-methyl-7-morpholin-4-yl-3,6-dioxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-8a-ol (PubChem CID 2837738) has the molecular formula C13H18N4O5 and a molecular weight of 310.31 g/mol. Its IUPAC name is 7-methyl-7-morpholin-4-yl-3,6-dioxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-8a-ol.

Molecular Properties

Compound Name7-methyl-7-morpholin-4-yl-3,6-dioxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-8a-ol
PubChem CID2837738
Molecular FormulaC13H18N4O5
Molecular Weight310.31 g/mol
Exact Mass310.13
IUPAC Name7-methyl-7-morpholin-4-yl-3,6-dioxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-8a-ol
SMILESCC1(N2CCOCC2)CC2(O)C(=[N+]1[O-])CCc1c2no[n+]1[O-]
InChIInChI=1S/C13H18N4O5/c1-12(15-4-6-21-7-5-15)8-13(18)10(16(12)19)3-2-9-11(13)14-22-17(9)20/h18H,2-8H2,1H3
InChIKeyKEIHFIXVIPZFLH-UHFFFAOYSA-N
XLogP-1.15
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 ≤ 5-1.15
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 7-methyl-7-morpholin-4-yl-3,6-dioxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-8a-ol?
The IUPAC name of 7-methyl-7-morpholin-4-yl-3,6-dioxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-8a-ol (CID 2837738) is 7-methyl-7-morpholin-4-yl-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 7-methyl-7-morpholin-4-yl-3,6-dioxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-8a-ol?
The canonical SMILES for 7-methyl-7-morpholin-4-yl-3,6-dioxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-8a-ol is CC1(N2CCOCC2)CC2(O)C(=[N+]1[O-])CCc1c2no[n+]1[O-].
What is the InChIKey of 7-methyl-7-morpholin-4-yl-3,6-dioxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-8a-ol?
The InChIKey is KEIHFIXVIPZFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O5/c1-12(15-4-6-21-7-5-15)8-13(18)10(16(12)19)3-2-9-11(13)14-22-17(9)20/h18H,2-8H2,1H3.
What are the key properties of 7-methyl-7-morpholin-4-yl-3,6-dioxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-8a-ol?
7-methyl-7-morpholin-4-yl-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 310.31 g/mol, XLogP of -1.15, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-7-morpholin-4-yl-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 2837738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).