4,12-dibromo-8-butyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C15H14Br2N2 — CID 58516893

IUPAC4,12-dibromo-8-butyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCCCCC1c2ccc(Br)nc2-c2nc(Br)ccc21
InChIInChI=1S/C15H14Br2N2/c1-2-3-4-9-10-5-7-12(16)18-14(10)15-11(9)6-8-13(17)19-15/h5-9H,2-4H2,1H3
InChIKeyKAOVLEIPKJJJQB-UHFFFAOYSA-N
MW382.10 g/mol
LogP5.30
Rot. Bonds3

About 4,12-dibromo-8-butyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

4,12-dibromo-8-butyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 58516893) has the molecular formula C15H14Br2N2 and a molecular weight of 382.10 g/mol. Its IUPAC name is 4,12-dibromo-8-butyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name4,12-dibromo-8-butyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID58516893
Molecular FormulaC15H14Br2N2
Molecular Weight382.10 g/mol
Exact Mass379.95
IUPAC Name4,12-dibromo-8-butyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCCCCC1c2ccc(Br)nc2-c2nc(Br)ccc21
InChIInChI=1S/C15H14Br2N2/c1-2-3-4-9-10-5-7-12(16)18-14(10)15-11(9)6-8-13(17)19-15/h5-9H,2-4H2,1H3
InChIKeyKAOVLEIPKJJJQB-UHFFFAOYSA-N
XLogP5.30
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.10
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,12-dibromo-8-butyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 4,12-dibromo-8-butyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 58516893) is 4,12-dibromo-8-butyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 4,12-dibromo-8-butyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 4,12-dibromo-8-butyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is CCCCC1c2ccc(Br)nc2-c2nc(Br)ccc21.
What is the InChIKey of 4,12-dibromo-8-butyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is KAOVLEIPKJJJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Br2N2/c1-2-3-4-9-10-5-7-12(16)18-14(10)15-11(9)6-8-13(17)19-15/h5-9H,2-4H2,1H3.
What are the key properties of 4,12-dibromo-8-butyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
4,12-dibromo-8-butyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 382.10 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,12-dibromo-8-butyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 58516893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).