1,3,4-tribromo-7,7-diphenylbicyclo[4.1.0]hept-3-ene-2,5-dione

C19H11Br3O2 — CID 14959901

IUPAC1,3,4-tribromo-7,7-diphenylbicyclo[4.1.0]hept-3-ene-2,5-dione
SMILESO=C1C(Br)=C(Br)C(=O)C2(Br)C1C2(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H11Br3O2/c20-13-14(21)17(24)19(22)16(15(13)23)18(19,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,16H
InChIKeyGZMHYPJTDJHREK-UHFFFAOYSA-N
MW511.01 g/mol
LogP4.89
Rot. Bonds2

About 1,3,4-tribromo-7,7-diphenylbicyclo[4.1.0]hept-3-ene-2,5-dione

1,3,4-tribromo-7,7-diphenylbicyclo[4.1.0]hept-3-ene-2,5-dione (PubChem CID 14959901) has the molecular formula C19H11Br3O2 and a molecular weight of 511.01 g/mol. Its IUPAC name is 1,3,4-tribromo-7,7-diphenylbicyclo[4.1.0]hept-3-ene-2,5-dione.

Molecular Properties

Compound Name1,3,4-tribromo-7,7-diphenylbicyclo[4.1.0]hept-3-ene-2,5-dione
PubChem CID14959901
Molecular FormulaC19H11Br3O2
Molecular Weight511.01 g/mol
Exact Mass507.83
IUPAC Name1,3,4-tribromo-7,7-diphenylbicyclo[4.1.0]hept-3-ene-2,5-dione
SMILESO=C1C(Br)=C(Br)C(=O)C2(Br)C1C2(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H11Br3O2/c20-13-14(21)17(24)19(22)16(15(13)23)18(19,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,16H
InChIKeyGZMHYPJTDJHREK-UHFFFAOYSA-N
XLogP4.89
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.01
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,4-tribromo-7,7-diphenylbicyclo[4.1.0]hept-3-ene-2,5-dione?
The IUPAC name of 1,3,4-tribromo-7,7-diphenylbicyclo[4.1.0]hept-3-ene-2,5-dione (CID 14959901) is 1,3,4-tribromo-7,7-diphenylbicyclo[4.1.0]hept-3-ene-2,5-dione.
What is the SMILES notation for 1,3,4-tribromo-7,7-diphenylbicyclo[4.1.0]hept-3-ene-2,5-dione?
The canonical SMILES for 1,3,4-tribromo-7,7-diphenylbicyclo[4.1.0]hept-3-ene-2,5-dione is O=C1C(Br)=C(Br)C(=O)C2(Br)C1C2(c1ccccc1)c1ccccc1.
What is the InChIKey of 1,3,4-tribromo-7,7-diphenylbicyclo[4.1.0]hept-3-ene-2,5-dione?
The InChIKey is GZMHYPJTDJHREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11Br3O2/c20-13-14(21)17(24)19(22)16(15(13)23)18(19,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,16H.
What are the key properties of 1,3,4-tribromo-7,7-diphenylbicyclo[4.1.0]hept-3-ene-2,5-dione?
1,3,4-tribromo-7,7-diphenylbicyclo[4.1.0]hept-3-ene-2,5-dione has a molecular weight of 511.01 g/mol, XLogP of 4.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4-tribromo-7,7-diphenylbicyclo[4.1.0]hept-3-ene-2,5-dione is sourced from PubChem (CID 14959901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).