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

C19H12Br2O2 — CID 15760225

IUPAC1,4-dibromo-7,7-diphenylbicyclo[4.1.0]hept-3-ene-2,5-dione
SMILESO=C1C(Br)=CC(=O)C2(Br)C1C2(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H12Br2O2/c20-14-11-15(22)19(21)17(16(14)23)18(19,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-11,17H
InChIKeyXRDDNQUDOQPWMB-UHFFFAOYSA-N
MW432.11 g/mol
LogP4.17
Rot. Bonds2

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

1,4-dibromo-7,7-diphenylbicyclo[4.1.0]hept-3-ene-2,5-dione (PubChem CID 15760225) has the molecular formula C19H12Br2O2 and a molecular weight of 432.11 g/mol. Its IUPAC name is 1,4-dibromo-7,7-diphenylbicyclo[4.1.0]hept-3-ene-2,5-dione.

Molecular Properties

Compound Name1,4-dibromo-7,7-diphenylbicyclo[4.1.0]hept-3-ene-2,5-dione
PubChem CID15760225
Molecular FormulaC19H12Br2O2
Molecular Weight432.11 g/mol
Exact Mass429.92
IUPAC Name1,4-dibromo-7,7-diphenylbicyclo[4.1.0]hept-3-ene-2,5-dione
SMILESO=C1C(Br)=CC(=O)C2(Br)C1C2(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H12Br2O2/c20-14-11-15(22)19(21)17(16(14)23)18(19,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-11,17H
InChIKeyXRDDNQUDOQPWMB-UHFFFAOYSA-N
XLogP4.17
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.11
LogP ≤ 54.17
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 1,4-dibromo-7,7-diphenylbicyclo[4.1.0]hept-3-ene-2,5-dione?
The IUPAC name of 1,4-dibromo-7,7-diphenylbicyclo[4.1.0]hept-3-ene-2,5-dione (CID 15760225) is 1,4-dibromo-7,7-diphenylbicyclo[4.1.0]hept-3-ene-2,5-dione.
What is the SMILES notation for 1,4-dibromo-7,7-diphenylbicyclo[4.1.0]hept-3-ene-2,5-dione?
The canonical SMILES for 1,4-dibromo-7,7-diphenylbicyclo[4.1.0]hept-3-ene-2,5-dione is O=C1C(Br)=CC(=O)C2(Br)C1C2(c1ccccc1)c1ccccc1.
What is the InChIKey of 1,4-dibromo-7,7-diphenylbicyclo[4.1.0]hept-3-ene-2,5-dione?
The InChIKey is XRDDNQUDOQPWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Br2O2/c20-14-11-15(22)19(21)17(16(14)23)18(19,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-11,17H.
What are the key properties of 1,4-dibromo-7,7-diphenylbicyclo[4.1.0]hept-3-ene-2,5-dione?
1,4-dibromo-7,7-diphenylbicyclo[4.1.0]hept-3-ene-2,5-dione has a molecular weight of 432.11 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibromo-7,7-diphenylbicyclo[4.1.0]hept-3-ene-2,5-dione is sourced from PubChem (CID 15760225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).