1,2,4,5-tetrabromo-3-methylbenzene

C7H4Br4 — CID 14761610

IUPAC1,2,4,5-tetrabromo-3-methylbenzene
SMILESCc1c(Br)c(Br)cc(Br)c1Br
InChIInChI=1S/C7H4Br4/c1-3-6(10)4(8)2-5(9)7(3)11/h2H,1H3
InChIKeyBBHXYKROLWOEKT-UHFFFAOYSA-N
MW407.73 g/mol
LogP5.05
Rot. Bonds

About 1,2,4,5-tetrabromo-3-methylbenzene

1,2,4,5-tetrabromo-3-methylbenzene (PubChem CID 14761610) has the molecular formula C7H4Br4 and a molecular weight of 407.73 g/mol. Its IUPAC name is 1,2,4,5-tetrabromo-3-methylbenzene.

Molecular Properties

Compound Name1,2,4,5-tetrabromo-3-methylbenzene
PubChem CID14761610
Molecular FormulaC7H4Br4
Molecular Weight407.73 g/mol
Exact Mass403.70
IUPAC Name1,2,4,5-tetrabromo-3-methylbenzene
SMILESCc1c(Br)c(Br)cc(Br)c1Br
InChIInChI=1S/C7H4Br4/c1-3-6(10)4(8)2-5(9)7(3)11/h2H,1H3
InChIKeyBBHXYKROLWOEKT-UHFFFAOYSA-N
XLogP5.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.73
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,4,5-tetrabromo-3-methylbenzene?
The IUPAC name of 1,2,4,5-tetrabromo-3-methylbenzene (CID 14761610) is 1,2,4,5-tetrabromo-3-methylbenzene.
What is the SMILES notation for 1,2,4,5-tetrabromo-3-methylbenzene?
The canonical SMILES for 1,2,4,5-tetrabromo-3-methylbenzene is Cc1c(Br)c(Br)cc(Br)c1Br.
What is the InChIKey of 1,2,4,5-tetrabromo-3-methylbenzene?
The InChIKey is BBHXYKROLWOEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4Br4/c1-3-6(10)4(8)2-5(9)7(3)11/h2H,1H3.
What are the key properties of 1,2,4,5-tetrabromo-3-methylbenzene?
1,2,4,5-tetrabromo-3-methylbenzene has a molecular weight of 407.73 g/mol, XLogP of 5.05, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5-tetrabromo-3-methylbenzene is sourced from PubChem (CID 14761610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).