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

C13H18N4O4 — CID 657708

IUPAC7-methyl-7-morpholin-4-yl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol
SMILESCC1(N2CCOCC2)CC2(O)C(=[N+]1[O-])CCc1nonc12
InChIInChI=1S/C13H18N4O4/c1-12(16-4-6-20-7-5-16)8-13(18)10(17(12)19)3-2-9-11(13)15-21-14-9/h18H,2-8H2,1H3
InChIKeyHCRTYOPGOIYNCG-UHFFFAOYSA-N
MW294.31 g/mol
LogP-0.39
Rot. Bonds1

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

7-methyl-7-morpholin-4-yl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol (PubChem CID 657708) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is 7-methyl-7-morpholin-4-yl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol.

Molecular Properties

Compound Name7-methyl-7-morpholin-4-yl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol
PubChem CID657708
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name7-methyl-7-morpholin-4-yl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol
SMILESCC1(N2CCOCC2)CC2(O)C(=[N+]1[O-])CCc1nonc12
InChIInChI=1S/C13H18N4O4/c1-12(16-4-6-20-7-5-16)8-13(18)10(17(12)19)3-2-9-11(13)15-21-14-9/h18H,2-8H2,1H3
InChIKeyHCRTYOPGOIYNCG-UHFFFAOYSA-N
XLogP-0.39
TPSA97.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol?
The IUPAC name of 7-methyl-7-morpholin-4-yl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol (CID 657708) is 7-methyl-7-morpholin-4-yl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol.
What is the SMILES notation for 7-methyl-7-morpholin-4-yl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol?
The canonical SMILES for 7-methyl-7-morpholin-4-yl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol is CC1(N2CCOCC2)CC2(O)C(=[N+]1[O-])CCc1nonc12.
What is the InChIKey of 7-methyl-7-morpholin-4-yl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol?
The InChIKey is HCRTYOPGOIYNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c1-12(16-4-6-20-7-5-16)8-13(18)10(17(12)19)3-2-9-11(13)15-21-14-9/h18H,2-8H2,1H3.
What are the key properties of 7-methyl-7-morpholin-4-yl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol?
7-methyl-7-morpholin-4-yl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol has a molecular weight of 294.31 g/mol, XLogP of -0.39, 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-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol is sourced from PubChem (CID 657708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).