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

C12H13NO2 — CID 121010627

IUPAC2-[(E)-but-2-enyl]-3-hydroxy-3H-isoindol-1-one
SMILESC/C=C/CN1C(=O)c2ccccc2C1O
InChIInChI=1S/C12H13NO2/c1-2-3-8-13-11(14)9-6-4-5-7-10(9)12(13)15/h2-7,11,14H,8H2,1H3/b3-2+
InChIKeyKUATZYHMZIJNET-NSCUHMNNSA-N
MW203.24 g/mol
LogP1.71
Rot. Bonds2

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

2-[(E)-but-2-enyl]-3-hydroxy-3H-isoindol-1-one (PubChem CID 121010627) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 2-[(E)-but-2-enyl]-3-hydroxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(E)-but-2-enyl]-3-hydroxy-3H-isoindol-1-one
PubChem CID121010627
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name2-[(E)-but-2-enyl]-3-hydroxy-3H-isoindol-1-one
SMILESC/C=C/CN1C(=O)c2ccccc2C1O
InChIInChI=1S/C12H13NO2/c1-2-3-8-13-11(14)9-6-4-5-7-10(9)12(13)15/h2-7,11,14H,8H2,1H3/b3-2+
InChIKeyKUATZYHMZIJNET-NSCUHMNNSA-N
XLogP1.71
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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]-3-hydroxy-3H-isoindol-1-one?
The IUPAC name of 2-[(E)-but-2-enyl]-3-hydroxy-3H-isoindol-1-one (CID 121010627) is 2-[(E)-but-2-enyl]-3-hydroxy-3H-isoindol-1-one.
What is the SMILES notation for 2-[(E)-but-2-enyl]-3-hydroxy-3H-isoindol-1-one?
The canonical SMILES for 2-[(E)-but-2-enyl]-3-hydroxy-3H-isoindol-1-one is C/C=C/CN1C(=O)c2ccccc2C1O.
What is the InChIKey of 2-[(E)-but-2-enyl]-3-hydroxy-3H-isoindol-1-one?
The InChIKey is KUATZYHMZIJNET-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H13NO2/c1-2-3-8-13-11(14)9-6-4-5-7-10(9)12(13)15/h2-7,11,14H,8H2,1H3/b3-2+.
What are the key properties of 2-[(E)-but-2-enyl]-3-hydroxy-3H-isoindol-1-one?
2-[(E)-but-2-enyl]-3-hydroxy-3H-isoindol-1-one has a molecular weight of 203.24 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-but-2-enyl]-3-hydroxy-3H-isoindol-1-one is sourced from PubChem (CID 121010627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).