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

C10H8Br4O2 — CID 86209268

IUPAC4,5,7-tribromo-6-(bromomethyl)-2,2-dimethyl-1,3-benzodioxole
SMILESCC1(C)Oc2c(Br)c(Br)c(CBr)c(Br)c2O1
InChIInChI=1S/C10H8Br4O2/c1-10(2)15-8-6(13)4(3-11)5(12)7(14)9(8)16-10/h3H2,1-2H3
InChIKeyXOAWWZHUKLNSLE-UHFFFAOYSA-N
MW479.79 g/mol
LogP5.38
Rot. Bonds1

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

4,5,7-tribromo-6-(bromomethyl)-2,2-dimethyl-1,3-benzodioxole (PubChem CID 86209268) has the molecular formula C10H8Br4O2 and a molecular weight of 479.79 g/mol. Its IUPAC name is 4,5,7-tribromo-6-(bromomethyl)-2,2-dimethyl-1,3-benzodioxole.

Molecular Properties

Compound Name4,5,7-tribromo-6-(bromomethyl)-2,2-dimethyl-1,3-benzodioxole
PubChem CID86209268
Molecular FormulaC10H8Br4O2
Molecular Weight479.79 g/mol
Exact Mass475.73
IUPAC Name4,5,7-tribromo-6-(bromomethyl)-2,2-dimethyl-1,3-benzodioxole
SMILESCC1(C)Oc2c(Br)c(Br)c(CBr)c(Br)c2O1
InChIInChI=1S/C10H8Br4O2/c1-10(2)15-8-6(13)4(3-11)5(12)7(14)9(8)16-10/h3H2,1-2H3
InChIKeyXOAWWZHUKLNSLE-UHFFFAOYSA-N
XLogP5.38
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.79
LogP ≤ 55.38
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-(bromomethyl)-2,2-dimethyl-1,3-benzodioxole?
The IUPAC name of 4,5,7-tribromo-6-(bromomethyl)-2,2-dimethyl-1,3-benzodioxole (CID 86209268) is 4,5,7-tribromo-6-(bromomethyl)-2,2-dimethyl-1,3-benzodioxole.
What is the SMILES notation for 4,5,7-tribromo-6-(bromomethyl)-2,2-dimethyl-1,3-benzodioxole?
The canonical SMILES for 4,5,7-tribromo-6-(bromomethyl)-2,2-dimethyl-1,3-benzodioxole is CC1(C)Oc2c(Br)c(Br)c(CBr)c(Br)c2O1.
What is the InChIKey of 4,5,7-tribromo-6-(bromomethyl)-2,2-dimethyl-1,3-benzodioxole?
The InChIKey is XOAWWZHUKLNSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Br4O2/c1-10(2)15-8-6(13)4(3-11)5(12)7(14)9(8)16-10/h3H2,1-2H3.
What are the key properties of 4,5,7-tribromo-6-(bromomethyl)-2,2-dimethyl-1,3-benzodioxole?
4,5,7-tribromo-6-(bromomethyl)-2,2-dimethyl-1,3-benzodioxole has a molecular weight of 479.79 g/mol, XLogP of 5.38, 1 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-(bromomethyl)-2,2-dimethyl-1,3-benzodioxole is sourced from PubChem (CID 86209268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).