2-[(E)-but-2-enyl]-1,3-dihydroisoindole

C12H15N — CID 131234693

IUPAC2-[(E)-but-2-enyl]-1,3-dihydroisoindole
SMILESC/C=C/CN1Cc2ccccc2C1
InChIInChI=1S/C12H15N/c1-2-3-8-13-9-11-6-4-5-7-12(11)10-13/h2-7H,8-10H2,1H3/b3-2+
InChIKeyOEAZVKUZGOVSSG-NSCUHMNNSA-N
MW173.26 g/mol
LogP2.58
Rot. Bonds2

About 2-[(E)-but-2-enyl]-1,3-dihydroisoindole

2-[(E)-but-2-enyl]-1,3-dihydroisoindole (PubChem CID 131234693) has the molecular formula C12H15N and a molecular weight of 173.26 g/mol. Its IUPAC name is 2-[(E)-but-2-enyl]-1,3-dihydroisoindole.

Molecular Properties

Compound Name2-[(E)-but-2-enyl]-1,3-dihydroisoindole
PubChem CID131234693
Molecular FormulaC12H15N
Molecular Weight173.26 g/mol
Exact Mass173.12
IUPAC Name2-[(E)-but-2-enyl]-1,3-dihydroisoindole
SMILESC/C=C/CN1Cc2ccccc2C1
InChIInChI=1S/C12H15N/c1-2-3-8-13-9-11-6-4-5-7-12(11)10-13/h2-7H,8-10H2,1H3/b3-2+
InChIKeyOEAZVKUZGOVSSG-NSCUHMNNSA-N
XLogP2.58
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-but-2-enyl]-1,3-dihydroisoindole?
The IUPAC name of 2-[(E)-but-2-enyl]-1,3-dihydroisoindole (CID 131234693) is 2-[(E)-but-2-enyl]-1,3-dihydroisoindole.
What is the SMILES notation for 2-[(E)-but-2-enyl]-1,3-dihydroisoindole?
The canonical SMILES for 2-[(E)-but-2-enyl]-1,3-dihydroisoindole is C/C=C/CN1Cc2ccccc2C1.
What is the InChIKey of 2-[(E)-but-2-enyl]-1,3-dihydroisoindole?
The InChIKey is OEAZVKUZGOVSSG-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H15N/c1-2-3-8-13-9-11-6-4-5-7-12(11)10-13/h2-7H,8-10H2,1H3/b3-2+.
What are the key properties of 2-[(E)-but-2-enyl]-1,3-dihydroisoindole?
2-[(E)-but-2-enyl]-1,3-dihydroisoindole has a molecular weight of 173.26 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-but-2-enyl]-1,3-dihydroisoindole is sourced from PubChem (CID 131234693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).