5-bromo-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene

C11H13BrN2 — CID 118055293

IUPAC5-bromo-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene
SMILESBrc1ccc2c3c1CCN3CCNC2
InChIInChI=1S/C11H13BrN2/c12-10-2-1-8-7-13-4-6-14-5-3-9(10)11(8)14/h1-2,13H,3-7H2
InChIKeyHQRZASLRRCXJOX-UHFFFAOYSA-N
MW253.14 g/mol
LogP1.91
Rot. Bonds

About 5-bromo-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene

5-bromo-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene (PubChem CID 118055293) has the molecular formula C11H13BrN2 and a molecular weight of 253.14 g/mol. Its IUPAC name is 5-bromo-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene.

Molecular Properties

Compound Name5-bromo-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene
PubChem CID118055293
Molecular FormulaC11H13BrN2
Molecular Weight253.14 g/mol
Exact Mass252.03
IUPAC Name5-bromo-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene
SMILESBrc1ccc2c3c1CCN3CCNC2
InChIInChI=1S/C11H13BrN2/c12-10-2-1-8-7-13-4-6-14-5-3-9(10)11(8)14/h1-2,13H,3-7H2
InChIKeyHQRZASLRRCXJOX-UHFFFAOYSA-N
XLogP1.91
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.14
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene?
The IUPAC name of 5-bromo-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene (CID 118055293) is 5-bromo-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene.
What is the SMILES notation for 5-bromo-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene?
The canonical SMILES for 5-bromo-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene is Brc1ccc2c3c1CCN3CCNC2.
What is the InChIKey of 5-bromo-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene?
The InChIKey is HQRZASLRRCXJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2/c12-10-2-1-8-7-13-4-6-14-5-3-9(10)11(8)14/h1-2,13H,3-7H2.
What are the key properties of 5-bromo-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene?
5-bromo-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene has a molecular weight of 253.14 g/mol, XLogP of 1.91, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene is sourced from PubChem (CID 118055293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).