(7S,8aS)-7-amino-7-methyl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol

C9H12N4O3 — CID 1206754

IUPAC(7S,8aS)-7-amino-7-methyl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol
SMILESC[C@@]1(N)C[C@@]2(O)C(=[N+]1[O-])CCc1nonc12
InChIInChI=1S/C9H12N4O3/c1-8(10)4-9(14)6(13(8)15)3-2-5-7(9)12-16-11-5/h14H,2-4,10H2,1H3/t8-,9+/m0/s1
InChIKeyXVWKCRLJTLGYGO-DTWKUNHWSA-N
MW224.22 g/mol
LogP-0.77
Rot. Bonds

About (7S,8aS)-7-amino-7-methyl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol

(7S,8aS)-7-amino-7-methyl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol (PubChem CID 1206754) has the molecular formula C9H12N4O3 and a molecular weight of 224.22 g/mol. Its IUPAC name is (7S,8aS)-7-amino-7-methyl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol.

Molecular Properties

Compound Name(7S,8aS)-7-amino-7-methyl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol
PubChem CID1206754
Molecular FormulaC9H12N4O3
Molecular Weight224.22 g/mol
Exact Mass224.09
IUPAC Name(7S,8aS)-7-amino-7-methyl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol
SMILESC[C@@]1(N)C[C@@]2(O)C(=[N+]1[O-])CCc1nonc12
InChIInChI=1S/C9H12N4O3/c1-8(10)4-9(14)6(13(8)15)3-2-5-7(9)12-16-11-5/h14H,2-4,10H2,1H3/t8-,9+/m0/s1
InChIKeyXVWKCRLJTLGYGO-DTWKUNHWSA-N
XLogP-0.77
TPSA111.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (7S,8aS)-7-amino-7-methyl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S,8aS)-7-amino-7-methyl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol?
The IUPAC name of (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) is (7S,8aS)-7-amino-7-methyl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol.
What is the SMILES notation for (7S,8aS)-7-amino-7-methyl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol?
The canonical SMILES for (7S,8aS)-7-amino-7-methyl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol is C[C@@]1(N)C[C@@]2(O)C(=[N+]1[O-])CCc1nonc12.
What is the InChIKey of (7S,8aS)-7-amino-7-methyl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol?
The InChIKey is XVWKCRLJTLGYGO-DTWKUNHWSA-N. The full InChI is InChI=1S/C9H12N4O3/c1-8(10)4-9(14)6(13(8)15)3-2-5-7(9)12-16-11-5/h14H,2-4,10H2,1H3/t8-,9+/m0/s1.
What are the key properties of (7S,8aS)-7-amino-7-methyl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol?
(7S,8aS)-7-amino-7-methyl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol has a molecular weight of 224.22 g/mol, XLogP of -0.77, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8aS)-7-amino-7-methyl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol is sourced from PubChem (CID 1206754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).