1,2,3,4,5-pentabromo-6-(bromomethyl)benzene

C7H2Br6 — CID 3015989

IUPAC1,2,3,4,5-pentabromo-6-(bromomethyl)benzene
SMILESBrCc1c(Br)c(Br)c(Br)c(Br)c1Br
InChIInChI=1S/C7H2Br6/c8-1-2-3(9)5(11)7(13)6(12)4(2)10/h1H2
InChIKeyPYOIYKRKAHYOKO-UHFFFAOYSA-N
MW565.52 g/mol
LogP6.39
Rot. Bonds1

About 1,2,3,4,5-pentabromo-6-(bromomethyl)benzene

1,2,3,4,5-pentabromo-6-(bromomethyl)benzene (PubChem CID 3015989) has the molecular formula C7H2Br6 and a molecular weight of 565.52 g/mol. Its IUPAC name is 1,2,3,4,5-pentabromo-6-(bromomethyl)benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentabromo-6-(bromomethyl)benzene
PubChem CID3015989
Molecular FormulaC7H2Br6
Molecular Weight565.52 g/mol
Exact Mass559.53
IUPAC Name1,2,3,4,5-pentabromo-6-(bromomethyl)benzene
SMILESBrCc1c(Br)c(Br)c(Br)c(Br)c1Br
InChIInChI=1S/C7H2Br6/c8-1-2-3(9)5(11)7(13)6(12)4(2)10/h1H2
InChIKeyPYOIYKRKAHYOKO-UHFFFAOYSA-N
XLogP6.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.52
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-(bromomethyl)benzene?
The IUPAC name of 1,2,3,4,5-pentabromo-6-(bromomethyl)benzene (CID 3015989) is 1,2,3,4,5-pentabromo-6-(bromomethyl)benzene.
What is the SMILES notation for 1,2,3,4,5-pentabromo-6-(bromomethyl)benzene?
The canonical SMILES for 1,2,3,4,5-pentabromo-6-(bromomethyl)benzene is BrCc1c(Br)c(Br)c(Br)c(Br)c1Br.
What is the InChIKey of 1,2,3,4,5-pentabromo-6-(bromomethyl)benzene?
The InChIKey is PYOIYKRKAHYOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2Br6/c8-1-2-3(9)5(11)7(13)6(12)4(2)10/h1H2.
What are the key properties of 1,2,3,4,5-pentabromo-6-(bromomethyl)benzene?
1,2,3,4,5-pentabromo-6-(bromomethyl)benzene has a molecular weight of 565.52 g/mol, XLogP of 6.39, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentabromo-6-(bromomethyl)benzene is sourced from PubChem (CID 3015989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).