(1S,9R)-5-bromo-2,6,7-triazatricyclo[7.2.1.03,7]dodeca-3,5,10-triene

C9H10BrN3 — CID 171316385

IUPAC(1S,9R)-5-bromo-2,6,7-triazatricyclo[7.2.1.03,7]dodeca-3,5,10-triene
SMILESBrc1cc2n(n1)C[C@H]1C=C[C@H](C1)N2
InChIInChI=1S/C9H10BrN3/c10-8-4-9-11-7-2-1-6(3-7)5-13(9)12-8/h1-2,4,6-7,11H,3,5H2/t6-,7+/m0/s1
InChIKeyDXJDDKYQCGWIDR-NKWVEPMBSA-N
MW240.10 g/mol
LogP2.02
Rot. Bonds

About (1S,9R)-5-bromo-2,6,7-triazatricyclo[7.2.1.03,7]dodeca-3,5,10-triene

(1S,9R)-5-bromo-2,6,7-triazatricyclo[7.2.1.03,7]dodeca-3,5,10-triene (PubChem CID 171316385) has the molecular formula C9H10BrN3 and a molecular weight of 240.10 g/mol. Its IUPAC name is (1S,9R)-5-bromo-2,6,7-triazatricyclo[7.2.1.03,7]dodeca-3,5,10-triene.

Molecular Properties

Compound Name(1S,9R)-5-bromo-2,6,7-triazatricyclo[7.2.1.03,7]dodeca-3,5,10-triene
PubChem CID171316385
Molecular FormulaC9H10BrN3
Molecular Weight240.10 g/mol
Exact Mass239.01
IUPAC Name(1S,9R)-5-bromo-2,6,7-triazatricyclo[7.2.1.03,7]dodeca-3,5,10-triene
SMILESBrc1cc2n(n1)C[C@H]1C=C[C@H](C1)N2
InChIInChI=1S/C9H10BrN3/c10-8-4-9-11-7-2-1-6(3-7)5-13(9)12-8/h1-2,4,6-7,11H,3,5H2/t6-,7+/m0/s1
InChIKeyDXJDDKYQCGWIDR-NKWVEPMBSA-N
XLogP2.02
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.10
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,9R)-5-bromo-2,6,7-triazatricyclo[7.2.1.03,7]dodeca-3,5,10-triene?
The IUPAC name of (1S,9R)-5-bromo-2,6,7-triazatricyclo[7.2.1.03,7]dodeca-3,5,10-triene (CID 171316385) is (1S,9R)-5-bromo-2,6,7-triazatricyclo[7.2.1.03,7]dodeca-3,5,10-triene.
What is the SMILES notation for (1S,9R)-5-bromo-2,6,7-triazatricyclo[7.2.1.03,7]dodeca-3,5,10-triene?
The canonical SMILES for (1S,9R)-5-bromo-2,6,7-triazatricyclo[7.2.1.03,7]dodeca-3,5,10-triene is Brc1cc2n(n1)C[C@H]1C=C[C@H](C1)N2.
What is the InChIKey of (1S,9R)-5-bromo-2,6,7-triazatricyclo[7.2.1.03,7]dodeca-3,5,10-triene?
The InChIKey is DXJDDKYQCGWIDR-NKWVEPMBSA-N. The full InChI is InChI=1S/C9H10BrN3/c10-8-4-9-11-7-2-1-6(3-7)5-13(9)12-8/h1-2,4,6-7,11H,3,5H2/t6-,7+/m0/s1.
What are the key properties of (1S,9R)-5-bromo-2,6,7-triazatricyclo[7.2.1.03,7]dodeca-3,5,10-triene?
(1S,9R)-5-bromo-2,6,7-triazatricyclo[7.2.1.03,7]dodeca-3,5,10-triene has a molecular weight of 240.10 g/mol, XLogP of 2.02, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-5-bromo-2,6,7-triazatricyclo[7.2.1.03,7]dodeca-3,5,10-triene is sourced from PubChem (CID 171316385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).