4,5,7-tribromo-6-(1,2-dibromopropyl)-1,3-benzodioxole

C10H7Br5O2 — CID 131858179

IUPAC4,5,7-tribromo-6-(1,2-dibromopropyl)-1,3-benzodioxole
SMILESCC(Br)C(Br)c1c(Br)c(Br)c2c(c1Br)OCO2
InChIInChI=1S/C10H7Br5O2/c1-3(11)5(12)4-6(13)8(15)10-9(7(4)14)16-2-17-10/h3,5H,2H2,1H3
InChIKeyBVMGVVPMTOYMDZ-UHFFFAOYSA-N
MW558.68 g/mol
LogP5.92
Rot. Bonds2

About 4,5,7-tribromo-6-(1,2-dibromopropyl)-1,3-benzodioxole

4,5,7-tribromo-6-(1,2-dibromopropyl)-1,3-benzodioxole (PubChem CID 131858179) has the molecular formula C10H7Br5O2 and a molecular weight of 558.68 g/mol. Its IUPAC name is 4,5,7-tribromo-6-(1,2-dibromopropyl)-1,3-benzodioxole.

Molecular Properties

Compound Name4,5,7-tribromo-6-(1,2-dibromopropyl)-1,3-benzodioxole
PubChem CID131858179
Molecular FormulaC10H7Br5O2
Molecular Weight558.68 g/mol
Exact Mass553.64
IUPAC Name4,5,7-tribromo-6-(1,2-dibromopropyl)-1,3-benzodioxole
SMILESCC(Br)C(Br)c1c(Br)c(Br)c2c(c1Br)OCO2
InChIInChI=1S/C10H7Br5O2/c1-3(11)5(12)4-6(13)8(15)10-9(7(4)14)16-2-17-10/h3,5H,2H2,1H3
InChIKeyBVMGVVPMTOYMDZ-UHFFFAOYSA-N
XLogP5.92
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.68
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5,7-tribromo-6-(1,2-dibromopropyl)-1,3-benzodioxole?
The IUPAC name of 4,5,7-tribromo-6-(1,2-dibromopropyl)-1,3-benzodioxole (CID 131858179) is 4,5,7-tribromo-6-(1,2-dibromopropyl)-1,3-benzodioxole.
What is the SMILES notation for 4,5,7-tribromo-6-(1,2-dibromopropyl)-1,3-benzodioxole?
The canonical SMILES for 4,5,7-tribromo-6-(1,2-dibromopropyl)-1,3-benzodioxole is CC(Br)C(Br)c1c(Br)c(Br)c2c(c1Br)OCO2.
What is the InChIKey of 4,5,7-tribromo-6-(1,2-dibromopropyl)-1,3-benzodioxole?
The InChIKey is BVMGVVPMTOYMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Br5O2/c1-3(11)5(12)4-6(13)8(15)10-9(7(4)14)16-2-17-10/h3,5H,2H2,1H3.
What are the key properties of 4,5,7-tribromo-6-(1,2-dibromopropyl)-1,3-benzodioxole?
4,5,7-tribromo-6-(1,2-dibromopropyl)-1,3-benzodioxole has a molecular weight of 558.68 g/mol, XLogP of 5.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,7-tribromo-6-(1,2-dibromopropyl)-1,3-benzodioxole is sourced from PubChem (CID 131858179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).