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

C16H16Br4 — CID 159795233

IUPAC1,2,4,5-tetrabromo-3,6-dimethylbenzene;1,4-xylene
SMILESCc1c(Br)c(Br)c(C)c(Br)c1Br.Cc1ccc(C)cc1
InChIInChI=1S/C8H6Br4.C8H10/c1-3-5(9)7(11)4(2)8(12)6(3)10;1-7-3-5-8(2)6-4-7/h1-2H3;3-6H,1-2H3
InChIKeyNJBSZHHLFCONKA-UHFFFAOYSA-N
MW527.92 g/mol
LogP7.66
Rot. Bonds

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

1,2,4,5-tetrabromo-3,6-dimethylbenzene;1,4-xylene (PubChem CID 159795233) has the molecular formula C16H16Br4 and a molecular weight of 527.92 g/mol. Its IUPAC name is 1,2,4,5-tetrabromo-3,6-dimethylbenzene;1,4-xylene.

Molecular Properties

Compound Name1,2,4,5-tetrabromo-3,6-dimethylbenzene;1,4-xylene
PubChem CID159795233
Molecular FormulaC16H16Br4
Molecular Weight527.92 g/mol
Exact Mass523.80
IUPAC Name1,2,4,5-tetrabromo-3,6-dimethylbenzene;1,4-xylene
SMILESCc1c(Br)c(Br)c(C)c(Br)c1Br.Cc1ccc(C)cc1
InChIInChI=1S/C8H6Br4.C8H10/c1-3-5(9)7(11)4(2)8(12)6(3)10;1-7-3-5-8(2)6-4-7/h1-2H3;3-6H,1-2H3
InChIKeyNJBSZHHLFCONKA-UHFFFAOYSA-N
XLogP7.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.92
LogP ≤ 57.66
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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Related Compounds

1-bromo-4-methylbenzene;trihydrofluoride
CID 172815118
cobalt;bis(1,4-xylene)
CID 67859603
methane;pentakis(1,4-xylene)
CID 160760083
platinum;1,4-xylene
CID 173034643
magnesium;1-bromo-4-methylbenzene;hydride
CID 173035021
potassium;hydride;1,4-xylene
CID 173420414
lithium;hydride;1,4-xylene
CID 173349078
benzene;bis(1,4-xylene)
CID 159472747
1,2,3,4,5-pentabromo-6-(2,3,5,6-tetrabromo-4-methylphenyl)benzene
CID 58352120
1,4-bis(4-bromophenyl)-2,3,5,6-tetrakis(4-methylphenyl)benzene
CID 132604288
N-methylmethanamine;1,4-xylene
CID 66760370
ethane;methanol;1,4-xylene
CID 171074418

Frequently Asked Questions

What is the IUPAC name of 1,2,4,5-tetrabromo-3,6-dimethylbenzene;1,4-xylene?
The IUPAC name of 1,2,4,5-tetrabromo-3,6-dimethylbenzene;1,4-xylene (CID 159795233) is 1,2,4,5-tetrabromo-3,6-dimethylbenzene;1,4-xylene.
What is the SMILES notation for 1,2,4,5-tetrabromo-3,6-dimethylbenzene;1,4-xylene?
The canonical SMILES for 1,2,4,5-tetrabromo-3,6-dimethylbenzene;1,4-xylene is Cc1c(Br)c(Br)c(C)c(Br)c1Br.Cc1ccc(C)cc1.
What is the InChIKey of 1,2,4,5-tetrabromo-3,6-dimethylbenzene;1,4-xylene?
The InChIKey is NJBSZHHLFCONKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Br4.C8H10/c1-3-5(9)7(11)4(2)8(12)6(3)10;1-7-3-5-8(2)6-4-7/h1-2H3;3-6H,1-2H3.
What are the key properties of 1,2,4,5-tetrabromo-3,6-dimethylbenzene;1,4-xylene?
1,2,4,5-tetrabromo-3,6-dimethylbenzene;1,4-xylene has a molecular weight of 527.92 g/mol, XLogP of 7.66, 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-3,6-dimethylbenzene;1,4-xylene is sourced from PubChem (CID 159795233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).