(E)-6-(1-hydroxy-3-oxo-1H-isoindol-2-yl)hex-2-enal

C14H15NO3 — CID 171622818

IUPAC(E)-6-(1-hydroxy-3-oxo-1H-isoindol-2-yl)hex-2-enal
SMILESO=C/C=C/CCCN1C(=O)c2ccccc2C1O
InChIInChI=1S/C14H15NO3/c16-10-6-2-1-5-9-15-13(17)11-7-3-4-8-12(11)14(15)18/h2-4,6-8,10,13,17H,1,5,9H2/b6-2+
InChIKeyMKPXGFZVAMYWJC-QHHAFSJGSA-N
MW245.28 g/mol
LogP1.67
Rot. Bonds5

About (E)-6-(1-hydroxy-3-oxo-1H-isoindol-2-yl)hex-2-enal

(E)-6-(1-hydroxy-3-oxo-1H-isoindol-2-yl)hex-2-enal (PubChem CID 171622818) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is (E)-6-(1-hydroxy-3-oxo-1H-isoindol-2-yl)hex-2-enal.

Molecular Properties

Compound Name(E)-6-(1-hydroxy-3-oxo-1H-isoindol-2-yl)hex-2-enal
PubChem CID171622818
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name(E)-6-(1-hydroxy-3-oxo-1H-isoindol-2-yl)hex-2-enal
SMILESO=C/C=C/CCCN1C(=O)c2ccccc2C1O
InChIInChI=1S/C14H15NO3/c16-10-6-2-1-5-9-15-13(17)11-7-3-4-8-12(11)14(15)18/h2-4,6-8,10,13,17H,1,5,9H2/b6-2+
InChIKeyMKPXGFZVAMYWJC-QHHAFSJGSA-N
XLogP1.67
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-6-(1-hydroxy-3-oxo-1H-isoindol-2-yl)hex-2-enal?
The IUPAC name of (E)-6-(1-hydroxy-3-oxo-1H-isoindol-2-yl)hex-2-enal (CID 171622818) is (E)-6-(1-hydroxy-3-oxo-1H-isoindol-2-yl)hex-2-enal.
What is the SMILES notation for (E)-6-(1-hydroxy-3-oxo-1H-isoindol-2-yl)hex-2-enal?
The canonical SMILES for (E)-6-(1-hydroxy-3-oxo-1H-isoindol-2-yl)hex-2-enal is O=C/C=C/CCCN1C(=O)c2ccccc2C1O.
What is the InChIKey of (E)-6-(1-hydroxy-3-oxo-1H-isoindol-2-yl)hex-2-enal?
The InChIKey is MKPXGFZVAMYWJC-QHHAFSJGSA-N. The full InChI is InChI=1S/C14H15NO3/c16-10-6-2-1-5-9-15-13(17)11-7-3-4-8-12(11)14(15)18/h2-4,6-8,10,13,17H,1,5,9H2/b6-2+.
What are the key properties of (E)-6-(1-hydroxy-3-oxo-1H-isoindol-2-yl)hex-2-enal?
(E)-6-(1-hydroxy-3-oxo-1H-isoindol-2-yl)hex-2-enal has a molecular weight of 245.28 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(1-hydroxy-3-oxo-1H-isoindol-2-yl)hex-2-enal is sourced from PubChem (CID 171622818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).