[(1S,8R)-8-carbamoyl-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate

C11H11N3O6S — CID 69346516

IUPAC[(1S,8R)-8-carbamoyl-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate
SMILESNC(=O)[C@H]1c2ccccc2[C@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C11H11N3O6S/c12-10(15)9-7-4-2-1-3-6(7)8-5-13(9)11(16)14(8)20-21(17,18)19/h1-4,8-9H,5H2,(H2,12,15)(H,17,18,19)/t8-,9-/m1/s1
InChIKeyRGKCMOXBUPOTQU-RKDXNWHRSA-N
MW313.29 g/mol
LogP-0.26
Rot. Bonds3

About [(1S,8R)-8-carbamoyl-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate

[(1S,8R)-8-carbamoyl-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate (PubChem CID 69346516) has the molecular formula C11H11N3O6S and a molecular weight of 313.29 g/mol. Its IUPAC name is [(1S,8R)-8-carbamoyl-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(1S,8R)-8-carbamoyl-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate
PubChem CID69346516
Molecular FormulaC11H11N3O6S
Molecular Weight313.29 g/mol
Exact Mass313.04
IUPAC Name[(1S,8R)-8-carbamoyl-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate
SMILESNC(=O)[C@H]1c2ccccc2[C@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C11H11N3O6S/c12-10(15)9-7-4-2-1-3-6(7)8-5-13(9)11(16)14(8)20-21(17,18)19/h1-4,8-9H,5H2,(H2,12,15)(H,17,18,19)/t8-,9-/m1/s1
InChIKeyRGKCMOXBUPOTQU-RKDXNWHRSA-N
XLogP-0.26
TPSA130.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.29
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 [(1S,8R)-8-carbamoyl-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate?
The IUPAC name of [(1S,8R)-8-carbamoyl-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate (CID 69346516) is [(1S,8R)-8-carbamoyl-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate.
What is the SMILES notation for [(1S,8R)-8-carbamoyl-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate?
The canonical SMILES for [(1S,8R)-8-carbamoyl-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate is NC(=O)[C@H]1c2ccccc2[C@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(1S,8R)-8-carbamoyl-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate?
The InChIKey is RGKCMOXBUPOTQU-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H11N3O6S/c12-10(15)9-7-4-2-1-3-6(7)8-5-13(9)11(16)14(8)20-21(17,18)19/h1-4,8-9H,5H2,(H2,12,15)(H,17,18,19)/t8-,9-/m1/s1.
What are the key properties of [(1S,8R)-8-carbamoyl-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate?
[(1S,8R)-8-carbamoyl-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate has a molecular weight of 313.29 g/mol, XLogP of -0.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,8R)-8-carbamoyl-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate is sourced from PubChem (CID 69346516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).