1-bromo-4-[(E)-3-bromobut-1-enyl]-2-chlorobenzene

C10H9Br2Cl — CID 130539361

IUPAC1-bromo-4-[(E)-3-bromobut-1-enyl]-2-chlorobenzene
SMILESCC(Br)/C=C/c1ccc(Br)c(Cl)c1
InChIInChI=1S/C10H9Br2Cl/c1-7(11)2-3-8-4-5-9(12)10(13)6-8/h2-7H,1H3/b3-2+
InChIKeyNCDIIXVWTNFMLK-NSCUHMNNSA-N
MW324.44 g/mol
LogP4.90
Rot. Bonds2

About 1-bromo-4-[(E)-3-bromobut-1-enyl]-2-chlorobenzene

1-bromo-4-[(E)-3-bromobut-1-enyl]-2-chlorobenzene (PubChem CID 130539361) has the molecular formula C10H9Br2Cl and a molecular weight of 324.44 g/mol. Its IUPAC name is 1-bromo-4-[(E)-3-bromobut-1-enyl]-2-chlorobenzene.

Molecular Properties

Compound Name1-bromo-4-[(E)-3-bromobut-1-enyl]-2-chlorobenzene
PubChem CID130539361
Molecular FormulaC10H9Br2Cl
Molecular Weight324.44 g/mol
Exact Mass321.88
IUPAC Name1-bromo-4-[(E)-3-bromobut-1-enyl]-2-chlorobenzene
SMILESCC(Br)/C=C/c1ccc(Br)c(Cl)c1
InChIInChI=1S/C10H9Br2Cl/c1-7(11)2-3-8-4-5-9(12)10(13)6-8/h2-7H,1H3/b3-2+
InChIKeyNCDIIXVWTNFMLK-NSCUHMNNSA-N
XLogP4.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 54.90
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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CID 115817113

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[(E)-3-bromobut-1-enyl]-2-chlorobenzene?
The IUPAC name of 1-bromo-4-[(E)-3-bromobut-1-enyl]-2-chlorobenzene (CID 130539361) is 1-bromo-4-[(E)-3-bromobut-1-enyl]-2-chlorobenzene.
What is the SMILES notation for 1-bromo-4-[(E)-3-bromobut-1-enyl]-2-chlorobenzene?
The canonical SMILES for 1-bromo-4-[(E)-3-bromobut-1-enyl]-2-chlorobenzene is CC(Br)/C=C/c1ccc(Br)c(Cl)c1.
What is the InChIKey of 1-bromo-4-[(E)-3-bromobut-1-enyl]-2-chlorobenzene?
The InChIKey is NCDIIXVWTNFMLK-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H9Br2Cl/c1-7(11)2-3-8-4-5-9(12)10(13)6-8/h2-7H,1H3/b3-2+.
What are the key properties of 1-bromo-4-[(E)-3-bromobut-1-enyl]-2-chlorobenzene?
1-bromo-4-[(E)-3-bromobut-1-enyl]-2-chlorobenzene has a molecular weight of 324.44 g/mol, XLogP of 4.90, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[(E)-3-bromobut-1-enyl]-2-chlorobenzene is sourced from PubChem (CID 130539361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).