1,2,3,4-tetrabromo-5,6-dimethylbenzene

C8H6Br4 — CID 17771

IUPAC1,2,3,4-tetrabromo-5,6-dimethylbenzene
SMILESCc1c(C)c(Br)c(Br)c(Br)c1Br
InChIInChI=1S/C8H6Br4/c1-3-4(2)6(10)8(12)7(11)5(3)9/h1-2H3
InChIKeyWVJRAJZMOVQFEC-UHFFFAOYSA-N
MW421.75 g/mol
LogP5.35
Rot. Bonds

About 1,2,3,4-tetrabromo-5,6-dimethylbenzene

1,2,3,4-tetrabromo-5,6-dimethylbenzene (PubChem CID 17771) has the molecular formula C8H6Br4 and a molecular weight of 421.75 g/mol. Its IUPAC name is 1,2,3,4-tetrabromo-5,6-dimethylbenzene.

Molecular Properties

Compound Name1,2,3,4-tetrabromo-5,6-dimethylbenzene
PubChem CID17771
Molecular FormulaC8H6Br4
Molecular Weight421.75 g/mol
Exact Mass417.72
IUPAC Name1,2,3,4-tetrabromo-5,6-dimethylbenzene
SMILESCc1c(C)c(Br)c(Br)c(Br)c1Br
InChIInChI=1S/C8H6Br4/c1-3-4(2)6(10)8(12)7(11)5(3)9/h1-2H3
InChIKeyWVJRAJZMOVQFEC-UHFFFAOYSA-N
XLogP5.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.75
LogP ≤ 55.35
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-tetrabromo-5,6-dimethylbenzene?
The IUPAC name of 1,2,3,4-tetrabromo-5,6-dimethylbenzene (CID 17771) is 1,2,3,4-tetrabromo-5,6-dimethylbenzene.
What is the SMILES notation for 1,2,3,4-tetrabromo-5,6-dimethylbenzene?
The canonical SMILES for 1,2,3,4-tetrabromo-5,6-dimethylbenzene is Cc1c(C)c(Br)c(Br)c(Br)c1Br.
What is the InChIKey of 1,2,3,4-tetrabromo-5,6-dimethylbenzene?
The InChIKey is WVJRAJZMOVQFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Br4/c1-3-4(2)6(10)8(12)7(11)5(3)9/h1-2H3.
What are the key properties of 1,2,3,4-tetrabromo-5,6-dimethylbenzene?
1,2,3,4-tetrabromo-5,6-dimethylbenzene has a molecular weight of 421.75 g/mol, XLogP of 5.35, 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-tetrabromo-5,6-dimethylbenzene is sourced from PubChem (CID 17771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).