2-[3-[(2S)-4-oxo-2,3-dihydropyran-2-yl]propyl]isoindole-1,3-dione

C16H15NO4 — CID 102215023

IUPAC2-[3-[(2S)-4-oxo-2,3-dihydropyran-2-yl]propyl]isoindole-1,3-dione
SMILESO=C1C=CO[C@@H](CCCN2C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C16H15NO4/c18-11-7-9-21-12(10-11)4-3-8-17-15(19)13-5-1-2-6-14(13)16(17)20/h1-2,5-7,9,12H,3-4,8,10H2/t12-/m0/s1
InChIKeyMLMHXNMJLHKREC-LBPRGKRZSA-N
MW285.30 g/mol
LogP1.93
Rot. Bonds4

About 2-[3-[(2S)-4-oxo-2,3-dihydropyran-2-yl]propyl]isoindole-1,3-dione

2-[3-[(2S)-4-oxo-2,3-dihydropyran-2-yl]propyl]isoindole-1,3-dione (PubChem CID 102215023) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is 2-[3-[(2S)-4-oxo-2,3-dihydropyran-2-yl]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[(2S)-4-oxo-2,3-dihydropyran-2-yl]propyl]isoindole-1,3-dione
PubChem CID102215023
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name2-[3-[(2S)-4-oxo-2,3-dihydropyran-2-yl]propyl]isoindole-1,3-dione
SMILESO=C1C=CO[C@@H](CCCN2C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C16H15NO4/c18-11-7-9-21-12(10-11)4-3-8-17-15(19)13-5-1-2-6-14(13)16(17)20/h1-2,5-7,9,12H,3-4,8,10H2/t12-/m0/s1
InChIKeyMLMHXNMJLHKREC-LBPRGKRZSA-N
XLogP1.93
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(oxiran-2-yl)butyl]isoindole-1,3-dione
CID 15410507
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[3-(3,3-dimethyloxiran-2-yl)propyl]isoindole-1,3-dione
CID 122459306
CID 57427465
CID 57427465
3-(1,3-dioxoisoindol-2-yl)propan-1-olate
CID 140721734
2-[3-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]propyl]isoindole-1,3-dione
CID 103734065
2-[4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butyl]isoindole-1,3-dione
CID 51531398
2-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]isoindole-1,3-dione
CID 25211441
2-[4-[2-[4-(2-hydroxyethoxy)phenyl]-1,3-dioxolan-4-yl]butyl]isoindole-1,3-dione
CID 153438160
2-[8-(5,6-dimethoxy-4,7-dioxo-2,3-dihydro-1H-inden-2-yl)octyl]isoindole-1,3-dione
CID 15552356
2-[2-[(2S,4S)-4-methyl-6-oxooxan-2-yl]ethyl]isoindole-1,3-dione
CID 58273111
2-[4-(1,3-dihydroisoindol-2-yl)butyl]isoindole-1,3-dione
CID 127052466

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2S)-4-oxo-2,3-dihydropyran-2-yl]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[(2S)-4-oxo-2,3-dihydropyran-2-yl]propyl]isoindole-1,3-dione (CID 102215023) is 2-[3-[(2S)-4-oxo-2,3-dihydropyran-2-yl]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[(2S)-4-oxo-2,3-dihydropyran-2-yl]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[(2S)-4-oxo-2,3-dihydropyran-2-yl]propyl]isoindole-1,3-dione is O=C1C=CO[C@@H](CCCN2C(=O)c3ccccc3C2=O)C1.
What is the InChIKey of 2-[3-[(2S)-4-oxo-2,3-dihydropyran-2-yl]propyl]isoindole-1,3-dione?
The InChIKey is MLMHXNMJLHKREC-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H15NO4/c18-11-7-9-21-12(10-11)4-3-8-17-15(19)13-5-1-2-6-14(13)16(17)20/h1-2,5-7,9,12H,3-4,8,10H2/t12-/m0/s1.
What are the key properties of 2-[3-[(2S)-4-oxo-2,3-dihydropyran-2-yl]propyl]isoindole-1,3-dione?
2-[3-[(2S)-4-oxo-2,3-dihydropyran-2-yl]propyl]isoindole-1,3-dione has a molecular weight of 285.30 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2S)-4-oxo-2,3-dihydropyran-2-yl]propyl]isoindole-1,3-dione is sourced from PubChem (CID 102215023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).