1-bromo-3-(1,2-dibromoethyl)benzene

C8H7Br3 — CID 139746673

IUPAC1-bromo-3-(1,2-dibromoethyl)benzene
SMILESBrCC(Br)c1cccc(Br)c1
InChIInChI=1S/C8H7Br3/c9-5-8(11)6-2-1-3-7(10)4-6/h1-4,8H,5H2
InChIKeyCPBBKEKFMUSKPE-UHFFFAOYSA-N
MW342.86 g/mol
LogP4.28
Rot. Bonds2

About 1-bromo-3-(1,2-dibromoethyl)benzene

1-bromo-3-(1,2-dibromoethyl)benzene (PubChem CID 139746673) has the molecular formula C8H7Br3 and a molecular weight of 342.86 g/mol. Its IUPAC name is 1-bromo-3-(1,2-dibromoethyl)benzene.

Molecular Properties

Compound Name1-bromo-3-(1,2-dibromoethyl)benzene
PubChem CID139746673
Molecular FormulaC8H7Br3
Molecular Weight342.86 g/mol
Exact Mass339.81
IUPAC Name1-bromo-3-(1,2-dibromoethyl)benzene
SMILESBrCC(Br)c1cccc(Br)c1
InChIInChI=1S/C8H7Br3/c9-5-8(11)6-2-1-3-7(10)4-6/h1-4,8H,5H2
InChIKeyCPBBKEKFMUSKPE-UHFFFAOYSA-N
XLogP4.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.86
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(1,2-dibromoethyl)benzene?
The IUPAC name of 1-bromo-3-(1,2-dibromoethyl)benzene (CID 139746673) is 1-bromo-3-(1,2-dibromoethyl)benzene.
What is the SMILES notation for 1-bromo-3-(1,2-dibromoethyl)benzene?
The canonical SMILES for 1-bromo-3-(1,2-dibromoethyl)benzene is BrCC(Br)c1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-(1,2-dibromoethyl)benzene?
The InChIKey is CPBBKEKFMUSKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Br3/c9-5-8(11)6-2-1-3-7(10)4-6/h1-4,8H,5H2.
What are the key properties of 1-bromo-3-(1,2-dibromoethyl)benzene?
1-bromo-3-(1,2-dibromoethyl)benzene has a molecular weight of 342.86 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(1,2-dibromoethyl)benzene is sourced from PubChem (CID 139746673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).