11-bromo-3,6,8,9,13-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaene

C8H4BrN5 — CID 162674422

IUPAC11-bromo-3,6,8,9,13-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaene
SMILESBrc1cnc2c3nccnc3nn2c1
InChIInChI=1S/C8H4BrN5/c9-5-3-12-8-6-7(11-2-1-10-6)13-14(8)4-5/h1-4H
InChIKeyDFKGXZFDEFTBLO-UHFFFAOYSA-N
MW250.06 g/mol
LogP1.43
Rot. Bonds

About 11-bromo-3,6,8,9,13-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaene

11-bromo-3,6,8,9,13-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaene (PubChem CID 162674422) has the molecular formula C8H4BrN5 and a molecular weight of 250.06 g/mol. Its IUPAC name is 11-bromo-3,6,8,9,13-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaene.

Molecular Properties

Compound Name11-bromo-3,6,8,9,13-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaene
PubChem CID162674422
Molecular FormulaC8H4BrN5
Molecular Weight250.06 g/mol
Exact Mass248.97
IUPAC Name11-bromo-3,6,8,9,13-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaene
SMILESBrc1cnc2c3nccnc3nn2c1
InChIInChI=1S/C8H4BrN5/c9-5-3-12-8-6-7(11-2-1-10-6)13-14(8)4-5/h1-4H
InChIKeyDFKGXZFDEFTBLO-UHFFFAOYSA-N
XLogP1.43
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.06
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 11-bromo-3,6,8,9,13-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaene?
The IUPAC name of 11-bromo-3,6,8,9,13-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaene (CID 162674422) is 11-bromo-3,6,8,9,13-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaene.
What is the SMILES notation for 11-bromo-3,6,8,9,13-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaene?
The canonical SMILES for 11-bromo-3,6,8,9,13-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaene is Brc1cnc2c3nccnc3nn2c1.
What is the InChIKey of 11-bromo-3,6,8,9,13-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaene?
The InChIKey is DFKGXZFDEFTBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrN5/c9-5-3-12-8-6-7(11-2-1-10-6)13-14(8)4-5/h1-4H.
What are the key properties of 11-bromo-3,6,8,9,13-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaene?
11-bromo-3,6,8,9,13-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaene has a molecular weight of 250.06 g/mol, XLogP of 1.43, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-bromo-3,6,8,9,13-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaene is sourced from PubChem (CID 162674422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).