1,2-dichloro-4-[(E)-4-chlorobut-2-enyl]benzene

C10H9Cl3 — CID 21327838

IUPAC1,2-dichloro-4-[(E)-4-chlorobut-2-enyl]benzene
SMILESClC/C=C/Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H9Cl3/c11-6-2-1-3-8-4-5-9(12)10(13)7-8/h1-2,4-5,7H,3,6H2/b2-1+
InChIKeyQONNLDKJAJFOAG-OWOJBTEDSA-N
MW235.54 g/mol
LogP4.33
Rot. Bonds3

About 1,2-dichloro-4-[(E)-4-chlorobut-2-enyl]benzene

1,2-dichloro-4-[(E)-4-chlorobut-2-enyl]benzene (PubChem CID 21327838) has the molecular formula C10H9Cl3 and a molecular weight of 235.54 g/mol. Its IUPAC name is 1,2-dichloro-4-[(E)-4-chlorobut-2-enyl]benzene.

Molecular Properties

Compound Name1,2-dichloro-4-[(E)-4-chlorobut-2-enyl]benzene
PubChem CID21327838
Molecular FormulaC10H9Cl3
Molecular Weight235.54 g/mol
Exact Mass233.98
IUPAC Name1,2-dichloro-4-[(E)-4-chlorobut-2-enyl]benzene
SMILESClC/C=C/Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H9Cl3/c11-6-2-1-3-8-4-5-9(12)10(13)7-8/h1-2,4-5,7H,3,6H2/b2-1+
InChIKeyQONNLDKJAJFOAG-OWOJBTEDSA-N
XLogP4.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.54
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-4-[(E)-4-chlorobut-2-enyl]benzene?
The IUPAC name of 1,2-dichloro-4-[(E)-4-chlorobut-2-enyl]benzene (CID 21327838) is 1,2-dichloro-4-[(E)-4-chlorobut-2-enyl]benzene.
What is the SMILES notation for 1,2-dichloro-4-[(E)-4-chlorobut-2-enyl]benzene?
The canonical SMILES for 1,2-dichloro-4-[(E)-4-chlorobut-2-enyl]benzene is ClC/C=C/Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1,2-dichloro-4-[(E)-4-chlorobut-2-enyl]benzene?
The InChIKey is QONNLDKJAJFOAG-OWOJBTEDSA-N. The full InChI is InChI=1S/C10H9Cl3/c11-6-2-1-3-8-4-5-9(12)10(13)7-8/h1-2,4-5,7H,3,6H2/b2-1+.
What are the key properties of 1,2-dichloro-4-[(E)-4-chlorobut-2-enyl]benzene?
1,2-dichloro-4-[(E)-4-chlorobut-2-enyl]benzene has a molecular weight of 235.54 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-4-[(E)-4-chlorobut-2-enyl]benzene is sourced from PubChem (CID 21327838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).