(7R,8S,8aS)-7-amino-7,8-dimethyl-3,6-dioxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-8a-ol

C10H14N4O4 — CID 29056266

IUPAC(7R,8S,8aS)-7-amino-7,8-dimethyl-3,6-dioxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-8a-ol
SMILESC[C@@H]1[C@@]2(O)C(=[N+]([O-])[C@@]1(C)N)CCc1c2no[n+]1[O-]
InChIInChI=1S/C10H14N4O4/c1-5-9(2,11)13(16)7-4-3-6-8(10(5,7)15)12-18-14(6)17/h5,15H,3-4,11H2,1-2H3/t5-,9+,10+/m0/s1
InChIKeyQLUCCJIGPHMXHF-MPWNKIQUSA-N
MW254.25 g/mol
LogP-1.28
Rot. Bonds

About (7R,8S,8aS)-7-amino-7,8-dimethyl-3,6-dioxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-8a-ol

(7R,8S,8aS)-7-amino-7,8-dimethyl-3,6-dioxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-8a-ol (PubChem CID 29056266) has the molecular formula C10H14N4O4 and a molecular weight of 254.25 g/mol. Its IUPAC name is (7R,8S,8aS)-7-amino-7,8-dimethyl-3,6-dioxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-8a-ol.

Molecular Properties

Compound Name(7R,8S,8aS)-7-amino-7,8-dimethyl-3,6-dioxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-8a-ol
PubChem CID29056266
Molecular FormulaC10H14N4O4
Molecular Weight254.25 g/mol
Exact Mass254.10
IUPAC Name(7R,8S,8aS)-7-amino-7,8-dimethyl-3,6-dioxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-8a-ol
SMILESC[C@@H]1[C@@]2(O)C(=[N+]([O-])[C@@]1(C)N)CCc1c2no[n+]1[O-]
InChIInChI=1S/C10H14N4O4/c1-5-9(2,11)13(16)7-4-3-6-8(10(5,7)15)12-18-14(6)17/h5,15H,3-4,11H2,1-2H3/t5-,9+,10+/m0/s1
InChIKeyQLUCCJIGPHMXHF-MPWNKIQUSA-N
XLogP-1.28
TPSA125.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 5-1.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (7R,8S,8aS)-7-amino-7,8-dimethyl-3,6-dioxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-8a-ol?
The IUPAC name of (7R,8S,8aS)-7-amino-7,8-dimethyl-3,6-dioxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-8a-ol (CID 29056266) is (7R,8S,8aS)-7-amino-7,8-dimethyl-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 (7R,8S,8aS)-7-amino-7,8-dimethyl-3,6-dioxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-8a-ol?
The canonical SMILES for (7R,8S,8aS)-7-amino-7,8-dimethyl-3,6-dioxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-8a-ol is C[C@@H]1[C@@]2(O)C(=[N+]([O-])[C@@]1(C)N)CCc1c2no[n+]1[O-].
What is the InChIKey of (7R,8S,8aS)-7-amino-7,8-dimethyl-3,6-dioxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-8a-ol?
The InChIKey is QLUCCJIGPHMXHF-MPWNKIQUSA-N. The full InChI is InChI=1S/C10H14N4O4/c1-5-9(2,11)13(16)7-4-3-6-8(10(5,7)15)12-18-14(6)17/h5,15H,3-4,11H2,1-2H3/t5-,9+,10+/m0/s1.
What are the key properties of (7R,8S,8aS)-7-amino-7,8-dimethyl-3,6-dioxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-8a-ol?
(7R,8S,8aS)-7-amino-7,8-dimethyl-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 254.25 g/mol, XLogP of -1.28, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8S,8aS)-7-amino-7,8-dimethyl-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 29056266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).