bicyclo[4.2.0]octa-1,3,5-trien-7-one;3-bromobicyclo[4.2.0]octa-1(6),2,4-triene;bromomethane;7,7-dibromobicyclo[4.2.0]octa-1,3,5-triene;7-methylbicyclo[4.2.0]octa-1,3,5-triene;7-methylbicyclo[4.2.0]octa-1,3,5-trien-7-ol

C46H51Br7O2 — CID 157464856

About bicyclo[4.2.0]octa-1,3,5-trien-7-one;3-bromobicyclo[4.2.0]octa-1(6),2,4-triene;bromomethane;7,7-dibromobicyclo[4.2.0]octa-1,3,5-triene;7-methylbicyclo[4.2.0]octa-1,3,5-triene;7-methylbicyclo[4.2.0]octa-1,3,5-trien-7-ol

bicyclo[4.2.0]octa-1,3,5-trien-7-one;3-bromobicyclo[4.2.0]octa-1(6),2,4-triene;bromomethane;7,7-dibromobicyclo[4.2.0]octa-1,3,5-triene;7-methylbicyclo[4.2.0]octa-1,3,5-triene;7-methylbicyclo[4.2.0]octa-1,3,5-trien-7-ol (PubChem CID 157464856) has the molecular formula C46H51Br7O2 and a molecular weight of 1195.24 g/mol. Its IUPAC name is bicyclo[4.2.0]octa-1,3,5-trien-7-one;3-bromobicyclo[4.2.0]octa-1(6),2,4-triene;bromomethane;7,7-dibromobicyclo[4.2.0]octa-1,3,5-triene;7-methylbicyclo[4.2.0]octa-1,3,5-triene;7-methylbicyclo[4.2.0]octa-1,3,5-trien-7-ol.

Molecular Properties

• Compound Name: bicyclo[4.2.0]octa-1,3,5-trien-7-one;3-bromobicyclo[4.2.0]octa-1(6),2,4-triene;bromomethane;7,7-dibromobicyclo[4.2.0]octa-1,3,5-triene;7-methylbicyclo[4.2.0]octa-1,3,5-triene;7-methylbicyclo[4.2.0]octa-1,3,5-trien-7-ol
• PubChem CID: 157464856
• Molecular Formula: C46H51Br7O2
• Molecular Weight: 1195.24 g/mol
• Exact Mass: 1187.82
• IUPAC Name: bicyclo[4.2.0]octa-1,3,5-trien-7-one;3-bromobicyclo[4.2.0]octa-1(6),2,4-triene;bromomethane;7,7-dibromobicyclo[4.2.0]octa-1,3,5-triene;7-methylbicyclo[4.2.0]octa-1,3,5-triene;7-methylbicyclo[4.2.0]octa-1,3,5-trien-7-ol
• SMILES: BrC1(Br)Cc2ccccc21.Brc1ccc2c(c1)CC2.CBr.CBr.CBr.CBr.CC1(O)Cc2ccccc21.CC1Cc2ccccc21.O=C1Cc2ccccc21
• InChI: InChI=1S/C9H10O.C9H10.C8H6Br2.C8H7Br.C8H6O.4CH3Br/c1-9(10)6-7-4-2-3-5-8(7)9;1-7-6-8-4-2-3-5-9(7)8;9-8(10)5-6-3-1-2-4-7(6)8;9-8-4-3-6-1-2-7(6)5-8;9-8-5-6-3-1-2-4-7(6)8;4*1-2/h2-5,10H,6H2,1H3;2-5,7H,6H2,1H3;1-4H,5H2;3-5H,1-2H2;1-4H,5H2;4*1H3
• InChIKey: BUIVETBQEKZEDV-UHFFFAOYSA-N
• XLogP: 15.00
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1195.24
LogP ≤ 5	15.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bicyclo[4.2.0]octa-1,3,5-trien-7-one;3-bromobicyclo[4.2.0]octa-1(6),2,4-triene;bromomethane;7,7-dibromobicyclo[4.2.0]octa-1,3,5-triene;7-methylbicyclo[4.2.0]octa-1,3,5-triene;7-methylbicyclo[4.2.0]octa-1,3,5-trien-7-ol?

The IUPAC name of bicyclo[4.2.0]octa-1,3,5-trien-7-one;3-bromobicyclo[4.2.0]octa-1(6),2,4-triene;bromomethane;7,7-dibromobicyclo[4.2.0]octa-1,3,5-triene;7-methylbicyclo[4.2.0]octa-1,3,5-triene;7-methylbicyclo[4.2.0]octa-1,3,5-trien-7-ol (CID 157464856) is bicyclo[4.2.0]octa-1,3,5-trien-7-one;3-bromobicyclo[4.2.0]octa-1(6),2,4-triene;bromomethane;7,7-dibromobicyclo[4.2.0]octa-1,3,5-triene;7-methylbicyclo[4.2.0]octa-1,3,5-triene;7-methylbicyclo[4.2.0]octa-1,3,5-trien-7-ol.

What is the SMILES notation for bicyclo[4.2.0]octa-1,3,5-trien-7-one;3-bromobicyclo[4.2.0]octa-1(6),2,4-triene;bromomethane;7,7-dibromobicyclo[4.2.0]octa-1,3,5-triene;7-methylbicyclo[4.2.0]octa-1,3,5-triene;7-methylbicyclo[4.2.0]octa-1,3,5-trien-7-ol?

The canonical SMILES for bicyclo[4.2.0]octa-1,3,5-trien-7-one;3-bromobicyclo[4.2.0]octa-1(6),2,4-triene;bromomethane;7,7-dibromobicyclo[4.2.0]octa-1,3,5-triene;7-methylbicyclo[4.2.0]octa-1,3,5-triene;7-methylbicyclo[4.2.0]octa-1,3,5-trien-7-ol is BrC1(Br)Cc2ccccc21.Brc1ccc2c(c1)CC2.CBr.CBr.CBr.CBr.CC1(O)Cc2ccccc21.CC1Cc2ccccc21.O=C1Cc2ccccc21.

What is the InChIKey of bicyclo[4.2.0]octa-1,3,5-trien-7-one;3-bromobicyclo[4.2.0]octa-1(6),2,4-triene;bromomethane;7,7-dibromobicyclo[4.2.0]octa-1,3,5-triene;7-methylbicyclo[4.2.0]octa-1,3,5-triene;7-methylbicyclo[4.2.0]octa-1,3,5-trien-7-ol?

The InChIKey is BUIVETBQEKZEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O.C9H10.C8H6Br2.C8H7Br.C8H6O.4CH3Br/c1-9(10)6-7-4-2-3-5-8(7)9;1-7-6-8-4-2-3-5-9(7)8;9-8(10)5-6-3-1-2-4-7(6)8;9-8-4-3-6-1-2-7(6)5-8;9-8-5-6-3-1-2-4-7(6)8;4*1-2/h2-5,10H,6H2,1H3;2-5,7H,6H2,1H3;1-4H,5H2;3-5H,1-2H2;1-4H,5H2;4*1H3.

What are the key properties of bicyclo[4.2.0]octa-1,3,5-trien-7-one;3-bromobicyclo[4.2.0]octa-1(6),2,4-triene;bromomethane;7,7-dibromobicyclo[4.2.0]octa-1,3,5-triene;7-methylbicyclo[4.2.0]octa-1,3,5-triene;7-methylbicyclo[4.2.0]octa-1,3,5-trien-7-ol?

bicyclo[4.2.0]octa-1,3,5-trien-7-one;3-bromobicyclo[4.2.0]octa-1(6),2,4-triene;bromomethane;7,7-dibromobicyclo[4.2.0]octa-1,3,5-triene;7-methylbicyclo[4.2.0]octa-1,3,5-triene;7-methylbicyclo[4.2.0]octa-1,3,5-trien-7-ol has a molecular weight of 1195.24 g/mol, XLogP of 15.00, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for bicyclo[4.2.0]octa-1,3,5-trien-7-one;3-bromobicyclo[4.2.0]octa-1(6),2,4-triene;bromomethane;7,7-dibromobicyclo[4.2.0]octa-1,3,5-triene;7-methylbicyclo[4.2.0]octa-1,3,5-triene;7-methylbicyclo[4.2.0]octa-1,3,5-trien-7-ol is sourced from PubChem (CID 157464856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).