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

C6Br5Cl — CID 2776021

IUPAC1,2,3,4,5-pentabromo-6-chlorobenzene
SMILESClc1c(Br)c(Br)c(Br)c(Br)c1Br
InChIInChI=1S/C6Br5Cl/c7-1-2(8)4(10)6(12)5(11)3(1)9
InChIKeyANUGBMGHBVDRKV-UHFFFAOYSA-N
MW507.04 g/mol
LogP6.15
Rot. Bonds

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

1,2,3,4,5-pentabromo-6-chlorobenzene (PubChem CID 2776021) has the molecular formula C6Br5Cl and a molecular weight of 507.04 g/mol. Its IUPAC name is 1,2,3,4,5-pentabromo-6-chlorobenzene.

Molecular Properties

Compound Name1,2,3,4,5-pentabromo-6-chlorobenzene
PubChem CID2776021
Molecular FormulaC6Br5Cl
Molecular Weight507.04 g/mol
Exact Mass501.56
IUPAC Name1,2,3,4,5-pentabromo-6-chlorobenzene
SMILESClc1c(Br)c(Br)c(Br)c(Br)c1Br
InChIInChI=1S/C6Br5Cl/c7-1-2(8)4(10)6(12)5(11)3(1)9
InChIKeyANUGBMGHBVDRKV-UHFFFAOYSA-N
XLogP6.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.04
LogP ≤ 56.15
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-chlorobenzene?
The IUPAC name of 1,2,3,4,5-pentabromo-6-chlorobenzene (CID 2776021) is 1,2,3,4,5-pentabromo-6-chlorobenzene.
What is the SMILES notation for 1,2,3,4,5-pentabromo-6-chlorobenzene?
The canonical SMILES for 1,2,3,4,5-pentabromo-6-chlorobenzene is Clc1c(Br)c(Br)c(Br)c(Br)c1Br.
What is the InChIKey of 1,2,3,4,5-pentabromo-6-chlorobenzene?
The InChIKey is ANUGBMGHBVDRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6Br5Cl/c7-1-2(8)4(10)6(12)5(11)3(1)9.
What are the key properties of 1,2,3,4,5-pentabromo-6-chlorobenzene?
1,2,3,4,5-pentabromo-6-chlorobenzene has a molecular weight of 507.04 g/mol, XLogP of 6.15, 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-chlorobenzene is sourced from PubChem (CID 2776021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).