(1S,7S,10R,11S)-10,11-dibromo-4-ethyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C10H11Br2N3O2 — CID 98129861

IUPAC(1S,7S,10R,11S)-10,11-dibromo-4-ethyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCCn1c(=O)n2n(c1=O)[C@H]1C=C[C@H]2[C@H](Br)[C@@H]1Br
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/t5-,6-,7-,8+/m0/s1
InChIKeyBKZJXAPBDSHINK-DKXJUACHSA-N
MW365.03 g/mol
LogP1.02
Rot. Bonds1

About (1S,7S,10R,11S)-10,11-dibromo-4-ethyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

(1S,7S,10R,11S)-10,11-dibromo-4-ethyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 98129861) has the molecular formula C10H11Br2N3O2 and a molecular weight of 365.03 g/mol. Its IUPAC name is (1S,7S,10R,11S)-10,11-dibromo-4-ethyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,7S,10R,11S)-10,11-dibromo-4-ethyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID98129861
Molecular FormulaC10H11Br2N3O2
Molecular Weight365.03 g/mol
Exact Mass362.92
IUPAC Name(1S,7S,10R,11S)-10,11-dibromo-4-ethyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCCn1c(=O)n2n(c1=O)[C@H]1C=C[C@H]2[C@H](Br)[C@@H]1Br
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/t5-,6-,7-,8+/m0/s1
InChIKeyBKZJXAPBDSHINK-DKXJUACHSA-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 (1S,7S,10R,11S)-10,11-dibromo-4-ethyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,7S,10R,11S)-10,11-dibromo-4-ethyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of (1S,7S,10R,11S)-10,11-dibromo-4-ethyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 98129861) is (1S,7S,10R,11S)-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 (1S,7S,10R,11S)-10,11-dibromo-4-ethyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for (1S,7S,10R,11S)-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)[C@H]1C=C[C@H]2[C@H](Br)[C@@H]1Br.
What is the InChIKey of (1S,7S,10R,11S)-10,11-dibromo-4-ethyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is BKZJXAPBDSHINK-DKXJUACHSA-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/t5-,6-,7-,8+/m0/s1.
What are the key properties of (1S,7S,10R,11S)-10,11-dibromo-4-ethyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
(1S,7S,10R,11S)-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 (1S,7S,10R,11S)-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 98129861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).