7-bromo-2,5,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-11,13-dione

C9H5BrN4O2 — CID 171792782

IUPAC7-bromo-2,5,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-11,13-dione
SMILESO=c1[nH]c(=O)c2c(cc(Br)c3nccn32)[nH]1
InChIInChI=1S/C9H5BrN4O2/c10-4-3-5-6(8(15)13-9(16)12-5)14-2-1-11-7(4)14/h1-3H,(H2,12,13,15,16)
InChIKeyMXAMUJIMDTYLRJ-UHFFFAOYSA-N
MW281.07 g/mol
LogP0.63
Rot. Bonds

About 7-bromo-2,5,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-11,13-dione

7-bromo-2,5,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-11,13-dione (PubChem CID 171792782) has the molecular formula C9H5BrN4O2 and a molecular weight of 281.07 g/mol. Its IUPAC name is 7-bromo-2,5,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-11,13-dione.

Molecular Properties

Compound Name7-bromo-2,5,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-11,13-dione
PubChem CID171792782
Molecular FormulaC9H5BrN4O2
Molecular Weight281.07 g/mol
Exact Mass279.96
IUPAC Name7-bromo-2,5,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-11,13-dione
SMILESO=c1[nH]c(=O)c2c(cc(Br)c3nccn32)[nH]1
InChIInChI=1S/C9H5BrN4O2/c10-4-3-5-6(8(15)13-9(16)12-5)14-2-1-11-7(4)14/h1-3H,(H2,12,13,15,16)
InChIKeyMXAMUJIMDTYLRJ-UHFFFAOYSA-N
XLogP0.63
TPSA83.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.07
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2,5,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-11,13-dione?
The IUPAC name of 7-bromo-2,5,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-11,13-dione (CID 171792782) is 7-bromo-2,5,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-11,13-dione.
What is the SMILES notation for 7-bromo-2,5,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-11,13-dione?
The canonical SMILES for 7-bromo-2,5,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-11,13-dione is O=c1[nH]c(=O)c2c(cc(Br)c3nccn32)[nH]1.
What is the InChIKey of 7-bromo-2,5,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-11,13-dione?
The InChIKey is MXAMUJIMDTYLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrN4O2/c10-4-3-5-6(8(15)13-9(16)12-5)14-2-1-11-7(4)14/h1-3H,(H2,12,13,15,16).
What are the key properties of 7-bromo-2,5,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-11,13-dione?
7-bromo-2,5,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-11,13-dione has a molecular weight of 281.07 g/mol, XLogP of 0.63, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2,5,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-11,13-dione is sourced from PubChem (CID 171792782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).