1,2,3,4,5-pentabromo-6-methylbenzene

C7H3Br5 — CID 6906

IUPAC1,2,3,4,5-pentabromo-6-methylbenzene
SMILESCc1c(Br)c(Br)c(Br)c(Br)c1Br
InChIInChI=1S/C7H3Br5/c1-2-3(8)5(10)7(12)6(11)4(2)9/h1H3
InChIKeyOZHJEQVYCBTHJT-UHFFFAOYSA-N
MW486.62 g/mol
LogP5.81
Rot. Bonds

About 1,2,3,4,5-pentabromo-6-methylbenzene

1,2,3,4,5-pentabromo-6-methylbenzene (PubChem CID 6906) has the molecular formula C7H3Br5 and a molecular weight of 486.62 g/mol. Its IUPAC name is 1,2,3,4,5-pentabromo-6-methylbenzene.

Molecular Properties

Compound Name1,2,3,4,5-pentabromo-6-methylbenzene
PubChem CID6906
Molecular FormulaC7H3Br5
Molecular Weight486.62 g/mol
Exact Mass481.62
IUPAC Name1,2,3,4,5-pentabromo-6-methylbenzene
SMILESCc1c(Br)c(Br)c(Br)c(Br)c1Br
InChIInChI=1S/C7H3Br5/c1-2-3(8)5(10)7(12)6(11)4(2)9/h1H3
InChIKeyOZHJEQVYCBTHJT-UHFFFAOYSA-N
XLogP5.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.62
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentabromo-6-methylbenzene?
The IUPAC name of 1,2,3,4,5-pentabromo-6-methylbenzene (CID 6906) is 1,2,3,4,5-pentabromo-6-methylbenzene.
What is the SMILES notation for 1,2,3,4,5-pentabromo-6-methylbenzene?
The canonical SMILES for 1,2,3,4,5-pentabromo-6-methylbenzene is Cc1c(Br)c(Br)c(Br)c(Br)c1Br.
What is the InChIKey of 1,2,3,4,5-pentabromo-6-methylbenzene?
The InChIKey is OZHJEQVYCBTHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3Br5/c1-2-3(8)5(10)7(12)6(11)4(2)9/h1H3.
What are the key properties of 1,2,3,4,5-pentabromo-6-methylbenzene?
1,2,3,4,5-pentabromo-6-methylbenzene has a molecular weight of 486.62 g/mol, XLogP of 5.81, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentabromo-6-methylbenzene is sourced from PubChem (CID 6906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).