2-[(E)-2-ethenylbut-2-enyl]-3H-isoindol-1-one

C14H15NO — CID 142925288

IUPAC2-[(E)-2-ethenylbut-2-enyl]-3H-isoindol-1-one
SMILESC=C/C(=C\C)CN1Cc2ccccc2C1=O
InChIInChI=1S/C14H15NO/c1-3-11(4-2)9-15-10-12-7-5-6-8-13(12)14(15)16/h3-8H,1,9-10H2,2H3/b11-4+
InChIKeyJPRBMEBIBNYZSK-NYYWCZLTSA-N
MW213.28 g/mol
LogP2.77
Rot. Bonds3

About 2-[(E)-2-ethenylbut-2-enyl]-3H-isoindol-1-one

2-[(E)-2-ethenylbut-2-enyl]-3H-isoindol-1-one (PubChem CID 142925288) has the molecular formula C14H15NO and a molecular weight of 213.28 g/mol. Its IUPAC name is 2-[(E)-2-ethenylbut-2-enyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(E)-2-ethenylbut-2-enyl]-3H-isoindol-1-one
PubChem CID142925288
Molecular FormulaC14H15NO
Molecular Weight213.28 g/mol
Exact Mass213.12
IUPAC Name2-[(E)-2-ethenylbut-2-enyl]-3H-isoindol-1-one
SMILESC=C/C(=C\C)CN1Cc2ccccc2C1=O
InChIInChI=1S/C14H15NO/c1-3-11(4-2)9-15-10-12-7-5-6-8-13(12)14(15)16/h3-8H,1,9-10H2,2H3/b11-4+
InChIKeyJPRBMEBIBNYZSK-NYYWCZLTSA-N
XLogP2.77
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-ethenylbut-2-enyl]-3H-isoindol-1-one?
The IUPAC name of 2-[(E)-2-ethenylbut-2-enyl]-3H-isoindol-1-one (CID 142925288) is 2-[(E)-2-ethenylbut-2-enyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[(E)-2-ethenylbut-2-enyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[(E)-2-ethenylbut-2-enyl]-3H-isoindol-1-one is C=C/C(=C\C)CN1Cc2ccccc2C1=O.
What is the InChIKey of 2-[(E)-2-ethenylbut-2-enyl]-3H-isoindol-1-one?
The InChIKey is JPRBMEBIBNYZSK-NYYWCZLTSA-N. The full InChI is InChI=1S/C14H15NO/c1-3-11(4-2)9-15-10-12-7-5-6-8-13(12)14(15)16/h3-8H,1,9-10H2,2H3/b11-4+.
What are the key properties of 2-[(E)-2-ethenylbut-2-enyl]-3H-isoindol-1-one?
2-[(E)-2-ethenylbut-2-enyl]-3H-isoindol-1-one has a molecular weight of 213.28 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-ethenylbut-2-enyl]-3H-isoindol-1-one is sourced from PubChem (CID 142925288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).