7-bromo-1,3-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2,9-dione

C11H9BrN2O2 — CID 163259269

IUPAC7-bromo-1,3-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2,9-dione
SMILESO=C1CCCn2c(=O)[nH]c3ccc(Br)c1c32
InChIInChI=1S/C11H9BrN2O2/c12-6-3-4-7-10-9(6)8(15)2-1-5-14(10)11(16)13-7/h3-4H,1-2,5H2,(H,13,16)
InChIKeyDFYQHEVLSCVYCN-UHFFFAOYSA-N
MW281.11 g/mol
LogP2.07
Rot. Bonds

About 7-bromo-1,3-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2,9-dione

7-bromo-1,3-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2,9-dione (PubChem CID 163259269) has the molecular formula C11H9BrN2O2 and a molecular weight of 281.11 g/mol. Its IUPAC name is 7-bromo-1,3-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2,9-dione.

Molecular Properties

Compound Name7-bromo-1,3-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2,9-dione
PubChem CID163259269
Molecular FormulaC11H9BrN2O2
Molecular Weight281.11 g/mol
Exact Mass279.98
IUPAC Name7-bromo-1,3-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2,9-dione
SMILESO=C1CCCn2c(=O)[nH]c3ccc(Br)c1c32
InChIInChI=1S/C11H9BrN2O2/c12-6-3-4-7-10-9(6)8(15)2-1-5-14(10)11(16)13-7/h3-4H,1-2,5H2,(H,13,16)
InChIKeyDFYQHEVLSCVYCN-UHFFFAOYSA-N
XLogP2.07
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.11
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-1,3-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2,9-dione?
The IUPAC name of 7-bromo-1,3-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2,9-dione (CID 163259269) is 7-bromo-1,3-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2,9-dione.
What is the SMILES notation for 7-bromo-1,3-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2,9-dione?
The canonical SMILES for 7-bromo-1,3-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2,9-dione is O=C1CCCn2c(=O)[nH]c3ccc(Br)c1c32.
What is the InChIKey of 7-bromo-1,3-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2,9-dione?
The InChIKey is DFYQHEVLSCVYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O2/c12-6-3-4-7-10-9(6)8(15)2-1-5-14(10)11(16)13-7/h3-4H,1-2,5H2,(H,13,16).
What are the key properties of 7-bromo-1,3-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2,9-dione?
7-bromo-1,3-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2,9-dione has a molecular weight of 281.11 g/mol, XLogP of 2.07, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1,3-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2,9-dione is sourced from PubChem (CID 163259269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).