methyl 8-fluoro-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylate

C12H11FN2O7S — CID 69346488

IUPACmethyl 8-fluoro-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylate
SMILESCOC(=O)C1(F)c2ccccc2C2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C12H11FN2O7S/c1-21-10(16)12(13)8-5-3-2-4-7(8)9-6-14(12)11(17)15(9)22-23(18,19)20/h2-5,9H,6H2,1H3,(H,18,19,20)
InChIKeyKCOHMHHAXGKQLE-UHFFFAOYSA-N
MW346.29 g/mol
LogP0.51
Rot. Bonds3

About methyl 8-fluoro-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylate

methyl 8-fluoro-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylate (PubChem CID 69346488) has the molecular formula C12H11FN2O7S and a molecular weight of 346.29 g/mol. Its IUPAC name is methyl 8-fluoro-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylate.

Molecular Properties

Compound Namemethyl 8-fluoro-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylate
PubChem CID69346488
Molecular FormulaC12H11FN2O7S
Molecular Weight346.29 g/mol
Exact Mass346.03
IUPAC Namemethyl 8-fluoro-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylate
SMILESCOC(=O)C1(F)c2ccccc2C2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C12H11FN2O7S/c1-21-10(16)12(13)8-5-3-2-4-7(8)9-6-14(12)11(17)15(9)22-23(18,19)20/h2-5,9H,6H2,1H3,(H,18,19,20)
InChIKeyKCOHMHHAXGKQLE-UHFFFAOYSA-N
XLogP0.51
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 8-fluoro-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylate?
The IUPAC name of methyl 8-fluoro-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylate (CID 69346488) is methyl 8-fluoro-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylate.
What is the SMILES notation for methyl 8-fluoro-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylate?
The canonical SMILES for methyl 8-fluoro-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylate is COC(=O)C1(F)c2ccccc2C2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of methyl 8-fluoro-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylate?
The InChIKey is KCOHMHHAXGKQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O7S/c1-21-10(16)12(13)8-5-3-2-4-7(8)9-6-14(12)11(17)15(9)22-23(18,19)20/h2-5,9H,6H2,1H3,(H,18,19,20).
What are the key properties of methyl 8-fluoro-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylate?
methyl 8-fluoro-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylate has a molecular weight of 346.29 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-fluoro-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylate is sourced from PubChem (CID 69346488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).