2-[(E)-4-chlorobut-2-enyl]isoindole

C12H12ClN — CID 67836709

IUPAC2-[(E)-4-chlorobut-2-enyl]isoindole
SMILESClC/C=C/Cn1cc2ccccc2c1
InChIInChI=1S/C12H12ClN/c13-7-3-4-8-14-9-11-5-1-2-6-12(11)10-14/h1-6,9-10H,7-8H2/b4-3+
InChIKeyTXNBDJVWUBXJJE-ONEGZZNKSA-N
MW205.69 g/mol
LogP3.44
Rot. Bonds3

About 2-[(E)-4-chlorobut-2-enyl]isoindole

2-[(E)-4-chlorobut-2-enyl]isoindole (PubChem CID 67836709) has the molecular formula C12H12ClN and a molecular weight of 205.69 g/mol. Its IUPAC name is 2-[(E)-4-chlorobut-2-enyl]isoindole.

Molecular Properties

Compound Name2-[(E)-4-chlorobut-2-enyl]isoindole
PubChem CID67836709
Molecular FormulaC12H12ClN
Molecular Weight205.69 g/mol
Exact Mass205.07
IUPAC Name2-[(E)-4-chlorobut-2-enyl]isoindole
SMILESClC/C=C/Cn1cc2ccccc2c1
InChIInChI=1S/C12H12ClN/c13-7-3-4-8-14-9-11-5-1-2-6-12(11)10-14/h1-6,9-10H,7-8H2/b4-3+
InChIKeyTXNBDJVWUBXJJE-ONEGZZNKSA-N
XLogP3.44
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.69
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2-[(E)-4-chlorobut-2-enyl]isoindole?
The IUPAC name of 2-[(E)-4-chlorobut-2-enyl]isoindole (CID 67836709) is 2-[(E)-4-chlorobut-2-enyl]isoindole.
What is the SMILES notation for 2-[(E)-4-chlorobut-2-enyl]isoindole?
The canonical SMILES for 2-[(E)-4-chlorobut-2-enyl]isoindole is ClC/C=C/Cn1cc2ccccc2c1.
What is the InChIKey of 2-[(E)-4-chlorobut-2-enyl]isoindole?
The InChIKey is TXNBDJVWUBXJJE-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H12ClN/c13-7-3-4-8-14-9-11-5-1-2-6-12(11)10-14/h1-6,9-10H,7-8H2/b4-3+.
What are the key properties of 2-[(E)-4-chlorobut-2-enyl]isoindole?
2-[(E)-4-chlorobut-2-enyl]isoindole has a molecular weight of 205.69 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-chlorobut-2-enyl]isoindole is sourced from PubChem (CID 67836709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).