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

C12H16N4O4 — CID 3099431

IUPAC7-morpholin-4-yl-6-oxido-4,5,7,8-tetrahydropyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol
SMILES[O-][N+]1=C2CCc3nonc3C2(O)CC1N1CCOCC1
InChIInChI=1S/C12H16N4O4/c17-12-7-10(15-3-5-19-6-4-15)16(18)9(12)2-1-8-11(12)14-20-13-8/h10,17H,1-7H2
InChIKeyVVQKKXCGORWTFD-UHFFFAOYSA-N
MW280.28 g/mol
LogP-0.78
Rot. Bonds1

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

7-morpholin-4-yl-6-oxido-4,5,7,8-tetrahydropyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol (PubChem CID 3099431) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is 7-morpholin-4-yl-6-oxido-4,5,7,8-tetrahydropyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol.

Molecular Properties

Compound Name7-morpholin-4-yl-6-oxido-4,5,7,8-tetrahydropyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol
PubChem CID3099431
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Name7-morpholin-4-yl-6-oxido-4,5,7,8-tetrahydropyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol
SMILES[O-][N+]1=C2CCc3nonc3C2(O)CC1N1CCOCC1
InChIInChI=1S/C12H16N4O4/c17-12-7-10(15-3-5-19-6-4-15)16(18)9(12)2-1-8-11(12)14-20-13-8/h10,17H,1-7H2
InChIKeyVVQKKXCGORWTFD-UHFFFAOYSA-N
XLogP-0.78
TPSA97.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 5-0.78
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-morpholin-4-yl-6-oxido-4,5,7,8-tetrahydropyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol?
The IUPAC name of 7-morpholin-4-yl-6-oxido-4,5,7,8-tetrahydropyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol (CID 3099431) is 7-morpholin-4-yl-6-oxido-4,5,7,8-tetrahydropyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol.
What is the SMILES notation for 7-morpholin-4-yl-6-oxido-4,5,7,8-tetrahydropyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol?
The canonical SMILES for 7-morpholin-4-yl-6-oxido-4,5,7,8-tetrahydropyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol is [O-][N+]1=C2CCc3nonc3C2(O)CC1N1CCOCC1.
What is the InChIKey of 7-morpholin-4-yl-6-oxido-4,5,7,8-tetrahydropyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol?
The InChIKey is VVQKKXCGORWTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4/c17-12-7-10(15-3-5-19-6-4-15)16(18)9(12)2-1-8-11(12)14-20-13-8/h10,17H,1-7H2.
What are the key properties of 7-morpholin-4-yl-6-oxido-4,5,7,8-tetrahydropyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol?
7-morpholin-4-yl-6-oxido-4,5,7,8-tetrahydropyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol has a molecular weight of 280.28 g/mol, XLogP of -0.78, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-morpholin-4-yl-6-oxido-4,5,7,8-tetrahydropyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol is sourced from PubChem (CID 3099431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).