12-(aminomethyl)-7-bromo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione

C12H12BrN3O2 — CID 10448079

IUPAC12-(aminomethyl)-7-bromo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione
SMILESNCC1CCc2cc(Br)cc3[nH]c(=O)c(=O)n1c23
InChIInChI=1S/C12H12BrN3O2/c13-7-3-6-1-2-8(5-14)16-10(6)9(4-7)15-11(17)12(16)18/h3-4,8H,1-2,5,14H2,(H,15,17)
InChIKeyHLOFBGQPPWZDQY-UHFFFAOYSA-N
MW310.15 g/mol
LogP0.90
Rot. Bonds1

About 12-(aminomethyl)-7-bromo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione

12-(aminomethyl)-7-bromo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione (PubChem CID 10448079) has the molecular formula C12H12BrN3O2 and a molecular weight of 310.15 g/mol. Its IUPAC name is 12-(aminomethyl)-7-bromo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione.

Molecular Properties

Compound Name12-(aminomethyl)-7-bromo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione
PubChem CID10448079
Molecular FormulaC12H12BrN3O2
Molecular Weight310.15 g/mol
Exact Mass309.01
IUPAC Name12-(aminomethyl)-7-bromo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione
SMILESNCC1CCc2cc(Br)cc3[nH]c(=O)c(=O)n1c23
InChIInChI=1S/C12H12BrN3O2/c13-7-3-6-1-2-8(5-14)16-10(6)9(4-7)15-11(17)12(16)18/h3-4,8H,1-2,5,14H2,(H,15,17)
InChIKeyHLOFBGQPPWZDQY-UHFFFAOYSA-N
XLogP0.90
TPSA80.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12-(aminomethyl)-7-bromo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione?
The IUPAC name of 12-(aminomethyl)-7-bromo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione (CID 10448079) is 12-(aminomethyl)-7-bromo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione.
What is the SMILES notation for 12-(aminomethyl)-7-bromo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione?
The canonical SMILES for 12-(aminomethyl)-7-bromo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione is NCC1CCc2cc(Br)cc3[nH]c(=O)c(=O)n1c23.
What is the InChIKey of 12-(aminomethyl)-7-bromo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione?
The InChIKey is HLOFBGQPPWZDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2/c13-7-3-6-1-2-8(5-14)16-10(6)9(4-7)15-11(17)12(16)18/h3-4,8H,1-2,5,14H2,(H,15,17).
What are the key properties of 12-(aminomethyl)-7-bromo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione?
12-(aminomethyl)-7-bromo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione has a molecular weight of 310.15 g/mol, XLogP of 0.90, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(aminomethyl)-7-bromo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione is sourced from PubChem (CID 10448079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).