(1R,8S,9S,10R)-9,10-dibromo-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene

C9H8Br2N2 — CID 10892031

IUPAC(1R,8S,9S,10R)-9,10-dibromo-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESBr[C@@H]1[C@H](Br)[C@@H]2C[C@H]1c1nccnc12
InChIInChI=1S/C9H8Br2N2/c10-6-4-3-5(7(6)11)9-8(4)12-1-2-13-9/h1-2,4-7H,3H2/t4-,5+,6+,7-
InChIKeyJSUTYSFXSDTVNI-RNGGSSJXSA-N
MW303.99 g/mol
LogP2.59
Rot. Bonds

About (1R,8S,9S,10R)-9,10-dibromo-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene

(1R,8S,9S,10R)-9,10-dibromo-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene (PubChem CID 10892031) has the molecular formula C9H8Br2N2 and a molecular weight of 303.99 g/mol. Its IUPAC name is (1R,8S,9S,10R)-9,10-dibromo-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene.

Molecular Properties

Compound Name(1R,8S,9S,10R)-9,10-dibromo-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
PubChem CID10892031
Molecular FormulaC9H8Br2N2
Molecular Weight303.99 g/mol
Exact Mass301.91
IUPAC Name(1R,8S,9S,10R)-9,10-dibromo-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESBr[C@@H]1[C@H](Br)[C@@H]2C[C@H]1c1nccnc12
InChIInChI=1S/C9H8Br2N2/c10-6-4-3-5(7(6)11)9-8(4)12-1-2-13-9/h1-2,4-7H,3H2/t4-,5+,6+,7-
InChIKeyJSUTYSFXSDTVNI-RNGGSSJXSA-N
XLogP2.59
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.99
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,8S,9S,10R)-9,10-dibromo-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The IUPAC name of (1R,8S,9S,10R)-9,10-dibromo-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene (CID 10892031) is (1R,8S,9S,10R)-9,10-dibromo-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene.
What is the SMILES notation for (1R,8S,9S,10R)-9,10-dibromo-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The canonical SMILES for (1R,8S,9S,10R)-9,10-dibromo-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene is Br[C@@H]1[C@H](Br)[C@@H]2C[C@H]1c1nccnc12.
What is the InChIKey of (1R,8S,9S,10R)-9,10-dibromo-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The InChIKey is JSUTYSFXSDTVNI-RNGGSSJXSA-N. The full InChI is InChI=1S/C9H8Br2N2/c10-6-4-3-5(7(6)11)9-8(4)12-1-2-13-9/h1-2,4-7H,3H2/t4-,5+,6+,7-.
What are the key properties of (1R,8S,9S,10R)-9,10-dibromo-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
(1R,8S,9S,10R)-9,10-dibromo-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene has a molecular weight of 303.99 g/mol, XLogP of 2.59, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,9S,10R)-9,10-dibromo-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene is sourced from PubChem (CID 10892031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).