9,10-dibromo-4-ethyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione

C12H13Br2N3O2 — CID 11837614

IUPAC9,10-dibromo-4-ethyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione
SMILESCCn1c(=O)n2n(c1=O)C1C=CC2C2C(Br)C(Br)C21
InChIInChI=1S/C12H13Br2N3O2/c1-2-15-11(18)16-5-3-4-6(17(16)12(15)19)8-7(5)9(13)10(8)14/h3-10H,2H2,1H3
InChIKeyPPINRZXJZZNCRJ-UHFFFAOYSA-N
MW391.06 g/mol
LogP1.27
Rot. Bonds1

About 9,10-dibromo-4-ethyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione

9,10-dibromo-4-ethyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione (PubChem CID 11837614) has the molecular formula C12H13Br2N3O2 and a molecular weight of 391.06 g/mol. Its IUPAC name is 9,10-dibromo-4-ethyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione.

Molecular Properties

Compound Name9,10-dibromo-4-ethyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione
PubChem CID11837614
Molecular FormulaC12H13Br2N3O2
Molecular Weight391.06 g/mol
Exact Mass388.94
IUPAC Name9,10-dibromo-4-ethyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione
SMILESCCn1c(=O)n2n(c1=O)C1C=CC2C2C(Br)C(Br)C21
InChIInChI=1S/C12H13Br2N3O2/c1-2-15-11(18)16-5-3-4-6(17(16)12(15)19)8-7(5)9(13)10(8)14/h3-10H,2H2,1H3
InChIKeyPPINRZXJZZNCRJ-UHFFFAOYSA-N
XLogP1.27
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.06
LogP ≤ 51.27
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'}

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Frequently Asked Questions

What is the IUPAC name of 9,10-dibromo-4-ethyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione?
The IUPAC name of 9,10-dibromo-4-ethyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione (CID 11837614) is 9,10-dibromo-4-ethyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione.
What is the SMILES notation for 9,10-dibromo-4-ethyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione?
The canonical SMILES for 9,10-dibromo-4-ethyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione is CCn1c(=O)n2n(c1=O)C1C=CC2C2C(Br)C(Br)C21.
What is the InChIKey of 9,10-dibromo-4-ethyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione?
The InChIKey is PPINRZXJZZNCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2N3O2/c1-2-15-11(18)16-5-3-4-6(17(16)12(15)19)8-7(5)9(13)10(8)14/h3-10H,2H2,1H3.
What are the key properties of 9,10-dibromo-4-ethyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione?
9,10-dibromo-4-ethyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione has a molecular weight of 391.06 g/mol, XLogP of 1.27, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dibromo-4-ethyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione is sourced from PubChem (CID 11837614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).