5-bromo-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one

C11H5BrN2O — CID 53244174

IUPAC5-bromo-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one
SMILESO=C1c2cccnc2-c2ncc(Br)cc21
InChIInChI=1S/C11H5BrN2O/c12-6-4-8-10(14-5-6)9-7(11(8)15)2-1-3-13-9/h1-5H
InChIKeyZHRZPXHAQKDYPD-UHFFFAOYSA-N
MW261.08 g/mol
LogP2.45
Rot. Bonds

About 5-bromo-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one

5-bromo-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one (PubChem CID 53244174) has the molecular formula C11H5BrN2O and a molecular weight of 261.08 g/mol. Its IUPAC name is 5-bromo-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one.

Molecular Properties

Compound Name5-bromo-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one
PubChem CID53244174
Molecular FormulaC11H5BrN2O
Molecular Weight261.08 g/mol
Exact Mass259.96
IUPAC Name5-bromo-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one
SMILESO=C1c2cccnc2-c2ncc(Br)cc21
InChIInChI=1S/C11H5BrN2O/c12-6-4-8-10(14-5-6)9-7(11(8)15)2-1-3-13-9/h1-5H
InChIKeyZHRZPXHAQKDYPD-UHFFFAOYSA-N
XLogP2.45
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.08
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one?
The IUPAC name of 5-bromo-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one (CID 53244174) is 5-bromo-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one.
What is the SMILES notation for 5-bromo-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one?
The canonical SMILES for 5-bromo-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one is O=C1c2cccnc2-c2ncc(Br)cc21.
What is the InChIKey of 5-bromo-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one?
The InChIKey is ZHRZPXHAQKDYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5BrN2O/c12-6-4-8-10(14-5-6)9-7(11(8)15)2-1-3-13-9/h1-5H.
What are the key properties of 5-bromo-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one?
5-bromo-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one has a molecular weight of 261.08 g/mol, XLogP of 2.45, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one is sourced from PubChem (CID 53244174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).