10-oxo-11-sulfo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylic acid

C11H10N2O6S — CID 69373668

IUPAC10-oxo-11-sulfo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylic acid
SMILESO=C(O)C1c2ccccc2C2CN1C(=O)N2S(=O)(=O)O
InChIInChI=1S/C11H10N2O6S/c14-10(15)9-7-4-2-1-3-6(7)8-5-12(9)11(16)13(8)20(17,18)19/h1-4,8-9H,5H2,(H,14,15)(H,17,18,19)
InChIKeyJNYOWLHSKSMLJU-UHFFFAOYSA-N
MW298.28 g/mol
LogP0.41
Rot. Bonds2

About 10-oxo-11-sulfo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylic acid

10-oxo-11-sulfo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylic acid (PubChem CID 69373668) has the molecular formula C11H10N2O6S and a molecular weight of 298.28 g/mol. Its IUPAC name is 10-oxo-11-sulfo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylic acid.

Molecular Properties

Compound Name10-oxo-11-sulfo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylic acid
PubChem CID69373668
Molecular FormulaC11H10N2O6S
Molecular Weight298.28 g/mol
Exact Mass298.03
IUPAC Name10-oxo-11-sulfo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylic acid
SMILESO=C(O)C1c2ccccc2C2CN1C(=O)N2S(=O)(=O)O
InChIInChI=1S/C11H10N2O6S/c14-10(15)9-7-4-2-1-3-6(7)8-5-12(9)11(16)13(8)20(17,18)19/h1-4,8-9H,5H2,(H,14,15)(H,17,18,19)
InChIKeyJNYOWLHSKSMLJU-UHFFFAOYSA-N
XLogP0.41
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.28
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-oxo-11-sulfo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylic acid?
The IUPAC name of 10-oxo-11-sulfo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylic acid (CID 69373668) is 10-oxo-11-sulfo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylic acid.
What is the SMILES notation for 10-oxo-11-sulfo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylic acid?
The canonical SMILES for 10-oxo-11-sulfo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylic acid is O=C(O)C1c2ccccc2C2CN1C(=O)N2S(=O)(=O)O.
What is the InChIKey of 10-oxo-11-sulfo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylic acid?
The InChIKey is JNYOWLHSKSMLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O6S/c14-10(15)9-7-4-2-1-3-6(7)8-5-12(9)11(16)13(8)20(17,18)19/h1-4,8-9H,5H2,(H,14,15)(H,17,18,19).
What are the key properties of 10-oxo-11-sulfo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylic acid?
10-oxo-11-sulfo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylic acid has a molecular weight of 298.28 g/mol, XLogP of 0.41, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-oxo-11-sulfo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylic acid is sourced from PubChem (CID 69373668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).