10,11-dibromo-4-ethyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C10H11Br2N3O2 — CID 90486430

IUPAC10,11-dibromo-4-ethyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCCn1c(=O)n2n(c1=O)C1C=CC2C(Br)C1Br
InChIInChI=1S/C10H11Br2N3O2/c1-2-13-9(16)14-5-3-4-6(8(12)7(5)11)15(14)10(13)17/h3-8H,2H2,1H3
InChIKeyBKZJXAPBDSHINK-UHFFFAOYSA-N
MW365.03 g/mol
LogP1.02
Rot. Bonds1

About 10,11-dibromo-4-ethyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

10,11-dibromo-4-ethyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 90486430) has the molecular formula C10H11Br2N3O2 and a molecular weight of 365.03 g/mol. Its IUPAC name is 10,11-dibromo-4-ethyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name10,11-dibromo-4-ethyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID90486430
Molecular FormulaC10H11Br2N3O2
Molecular Weight365.03 g/mol
Exact Mass362.92
IUPAC Name10,11-dibromo-4-ethyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCCn1c(=O)n2n(c1=O)C1C=CC2C(Br)C1Br
InChIInChI=1S/C10H11Br2N3O2/c1-2-13-9(16)14-5-3-4-6(8(12)7(5)11)15(14)10(13)17/h3-8H,2H2,1H3
InChIKeyBKZJXAPBDSHINK-UHFFFAOYSA-N
XLogP1.02
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.03
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 10,11-dibromo-4-ethyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 10,11-dibromo-4-ethyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of 10,11-dibromo-4-ethyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 90486430) is 10,11-dibromo-4-ethyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for 10,11-dibromo-4-ethyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for 10,11-dibromo-4-ethyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is CCn1c(=O)n2n(c1=O)C1C=CC2C(Br)C1Br.
What is the InChIKey of 10,11-dibromo-4-ethyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is BKZJXAPBDSHINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Br2N3O2/c1-2-13-9(16)14-5-3-4-6(8(12)7(5)11)15(14)10(13)17/h3-8H,2H2,1H3.
What are the key properties of 10,11-dibromo-4-ethyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
10,11-dibromo-4-ethyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 365.03 g/mol, XLogP of 1.02, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10,11-dibromo-4-ethyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 90486430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).