1-chloro-3-[(E)-4-chlorobut-2-enyl]-2-methylbenzene

C11H12Cl2 — CID 21327887

IUPAC1-chloro-3-[(E)-4-chlorobut-2-enyl]-2-methylbenzene
SMILESCc1c(Cl)cccc1C/C=C/CCl
InChIInChI=1S/C11H12Cl2/c1-9-10(5-2-3-8-12)6-4-7-11(9)13/h2-4,6-7H,5,8H2,1H3/b3-2+
InChIKeyAJNONTRRBQXHBH-NSCUHMNNSA-N
MW215.12 g/mol
LogP3.99
Rot. Bonds3

About 1-chloro-3-[(E)-4-chlorobut-2-enyl]-2-methylbenzene

1-chloro-3-[(E)-4-chlorobut-2-enyl]-2-methylbenzene (PubChem CID 21327887) has the molecular formula C11H12Cl2 and a molecular weight of 215.12 g/mol. Its IUPAC name is 1-chloro-3-[(E)-4-chlorobut-2-enyl]-2-methylbenzene.

Molecular Properties

Compound Name1-chloro-3-[(E)-4-chlorobut-2-enyl]-2-methylbenzene
PubChem CID21327887
Molecular FormulaC11H12Cl2
Molecular Weight215.12 g/mol
Exact Mass214.03
IUPAC Name1-chloro-3-[(E)-4-chlorobut-2-enyl]-2-methylbenzene
SMILESCc1c(Cl)cccc1C/C=C/CCl
InChIInChI=1S/C11H12Cl2/c1-9-10(5-2-3-8-12)6-4-7-11(9)13/h2-4,6-7H,5,8H2,1H3/b3-2+
InChIKeyAJNONTRRBQXHBH-NSCUHMNNSA-N
XLogP3.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.12
LogP ≤ 53.99
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-chloro-3-[(E)-4-chlorobut-2-enyl]-2-methylbenzene?
The IUPAC name of 1-chloro-3-[(E)-4-chlorobut-2-enyl]-2-methylbenzene (CID 21327887) is 1-chloro-3-[(E)-4-chlorobut-2-enyl]-2-methylbenzene.
What is the SMILES notation for 1-chloro-3-[(E)-4-chlorobut-2-enyl]-2-methylbenzene?
The canonical SMILES for 1-chloro-3-[(E)-4-chlorobut-2-enyl]-2-methylbenzene is Cc1c(Cl)cccc1C/C=C/CCl.
What is the InChIKey of 1-chloro-3-[(E)-4-chlorobut-2-enyl]-2-methylbenzene?
The InChIKey is AJNONTRRBQXHBH-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H12Cl2/c1-9-10(5-2-3-8-12)6-4-7-11(9)13/h2-4,6-7H,5,8H2,1H3/b3-2+.
What are the key properties of 1-chloro-3-[(E)-4-chlorobut-2-enyl]-2-methylbenzene?
1-chloro-3-[(E)-4-chlorobut-2-enyl]-2-methylbenzene has a molecular weight of 215.12 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[(E)-4-chlorobut-2-enyl]-2-methylbenzene is sourced from PubChem (CID 21327887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).