1,2,3,4-tetrabromo-5-propan-2-ylbenzene

C9H8Br4 — CID 22164504

IUPAC1,2,3,4-tetrabromo-5-propan-2-ylbenzene
SMILESCC(C)c1cc(Br)c(Br)c(Br)c1Br
InChIInChI=1S/C9H8Br4/c1-4(2)5-3-6(10)8(12)9(13)7(5)11/h3-4H,1-2H3
InChIKeyWMISLGPQILKXSH-UHFFFAOYSA-N
MW435.78 g/mol
LogP5.86
Rot. Bonds1

About 1,2,3,4-tetrabromo-5-propan-2-ylbenzene

1,2,3,4-tetrabromo-5-propan-2-ylbenzene (PubChem CID 22164504) has the molecular formula C9H8Br4 and a molecular weight of 435.78 g/mol. Its IUPAC name is 1,2,3,4-tetrabromo-5-propan-2-ylbenzene.

Molecular Properties

Compound Name1,2,3,4-tetrabromo-5-propan-2-ylbenzene
PubChem CID22164504
Molecular FormulaC9H8Br4
Molecular Weight435.78 g/mol
Exact Mass431.74
IUPAC Name1,2,3,4-tetrabromo-5-propan-2-ylbenzene
SMILESCC(C)c1cc(Br)c(Br)c(Br)c1Br
InChIInChI=1S/C9H8Br4/c1-4(2)5-3-6(10)8(12)9(13)7(5)11/h3-4H,1-2H3
InChIKeyWMISLGPQILKXSH-UHFFFAOYSA-N
XLogP5.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.78
LogP ≤ 55.86
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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Related Compounds

Pbb 169
CID 104942
2,3,3',4,4',5'-Hexabromobiphenyl
CID 158629
Pbb 153
CID 42948
Decabromodiphenylethane
CID 10985889
2,2',3,3',4,4',5,6,6'-Nonabromobiphenyl
CID 34004
2,2',4,4',6,6'-Hexabromobiphenyl
CID 93322
2,2',4,5,5'-Pentabromobiphenyl
CID 49996
3,4,5-Tribromobiphenyl
CID 189284
Pentabromoethylbenzene
CID 6800
2,4,5-Tribromobiphenyl
CID 189283
2,2',3,4,4',5,5'-Heptabromobiphenyl
CID 49972
2,2',3,3',4,4',5,5'-Octabromobiphenyl
CID 119294

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrabromo-5-propan-2-ylbenzene?
The IUPAC name of 1,2,3,4-tetrabromo-5-propan-2-ylbenzene (CID 22164504) is 1,2,3,4-tetrabromo-5-propan-2-ylbenzene.
What is the SMILES notation for 1,2,3,4-tetrabromo-5-propan-2-ylbenzene?
The canonical SMILES for 1,2,3,4-tetrabromo-5-propan-2-ylbenzene is CC(C)c1cc(Br)c(Br)c(Br)c1Br.
What is the InChIKey of 1,2,3,4-tetrabromo-5-propan-2-ylbenzene?
The InChIKey is WMISLGPQILKXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Br4/c1-4(2)5-3-6(10)8(12)9(13)7(5)11/h3-4H,1-2H3.
What are the key properties of 1,2,3,4-tetrabromo-5-propan-2-ylbenzene?
1,2,3,4-tetrabromo-5-propan-2-ylbenzene has a molecular weight of 435.78 g/mol, XLogP of 5.86, 1 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-propan-2-ylbenzene is sourced from PubChem (CID 22164504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).