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

C9H12N4O3 — CID 3099461

IUPAC7-amino-7-methyl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol
SMILESCC1(N)CC2(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
InChIKeyXVWKCRLJTLGYGO-UHFFFAOYSA-N
MW224.22 g/mol
LogP-0.77
Rot. Bonds

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

7-amino-7-methyl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol (PubChem CID 3099461) has the molecular formula C9H12N4O3 and a molecular weight of 224.22 g/mol. Its IUPAC name is 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 Name7-amino-7-methyl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol
PubChem CID3099461
Molecular FormulaC9H12N4O3
Molecular Weight224.22 g/mol
Exact Mass224.09
IUPAC Name7-amino-7-methyl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol
SMILESCC1(N)CC2(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
InChIKeyXVWKCRLJTLGYGO-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 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 7-amino-7-methyl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol (CID 3099461) is 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 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 7-amino-7-methyl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol is CC1(N)CC2(O)C(=[N+]1[O-])CCc1nonc12.
What is the InChIKey of 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-UHFFFAOYSA-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.
What are the key properties of 7-amino-7-methyl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol?
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 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 3099461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).