2-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]isoindole-1,3-dione

C14H15NO4 — CID 101088829

IUPAC2-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]isoindole-1,3-dione
SMILESC=CCOC[C@@H](O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H15NO4/c1-2-7-19-9-10(16)8-15-13(17)11-5-3-4-6-12(11)14(15)18/h2-6,10,16H,1,7-9H2/t10-/m0/s1
InChIKeyQZIVOEZZDSTJBP-JTQLQIEISA-N
MW261.28 g/mol
LogP0.85
Rot. Bonds6

About 2-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]isoindole-1,3-dione

2-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]isoindole-1,3-dione (PubChem CID 101088829) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]isoindole-1,3-dione
PubChem CID101088829
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name2-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]isoindole-1,3-dione
SMILESC=CCOC[C@@H](O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H15NO4/c1-2-7-19-9-10(16)8-15-13(17)11-5-3-4-6-12(11)14(15)18/h2-6,10,16H,1,7-9H2/t10-/m0/s1
InChIKeyQZIVOEZZDSTJBP-JTQLQIEISA-N
XLogP0.85
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-[(2S)-3-[4-[(2R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]isoindole-1,3-dione
CID 1102637
2-[6-(1,3-dioxoisoindol-2-yl)-2,5-dihydroxyhexyl]isoindole-1,3-dione
CID 5232489
2-[2-hydroxy-3-(2-methoxyphenoxy)propyl]isoindole-1,3-dione
CID 10359060
2-[2-hydroxy-3-(4-methoxyphenoxy)propyl]isoindole-1,3-dione
CID 2880296
2-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]isoindole-1,3-dione
CID 40804129
2-(2-hydroxypent-4-ynyl)isoindole-1,3-dione
CID 118917495
2-[(2R)-2-hydroxy-3-(4-isocyanophenoxy)propyl]isoindole-1,3-dione
CID 140774849
2-(2-hydroxyhexyl)isoindole-1,3-dione
CID 67854445
2-(3-anilino-2-hydroxypropyl)isoindole-1,3-dione
CID 45158358
2-[(2S)-2-hydroxy-3-[(R)-(2-methylphenyl)-phenylmethoxy]propyl]isoindole-1,3-dione
CID 31563617
2-(3-carbazol-9-yl-2-hydroxypropyl)isoindole-1,3-dione
CID 2851792
2-[(2S)-3-carbazol-9-yl-2-hydroxypropyl]isoindole-1,3-dione
CID 991448

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]isoindole-1,3-dione?
The IUPAC name of 2-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]isoindole-1,3-dione (CID 101088829) is 2-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]isoindole-1,3-dione is C=CCOC[C@@H](O)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]isoindole-1,3-dione?
The InChIKey is QZIVOEZZDSTJBP-JTQLQIEISA-N. The full InChI is InChI=1S/C14H15NO4/c1-2-7-19-9-10(16)8-15-13(17)11-5-3-4-6-12(11)14(15)18/h2-6,10,16H,1,7-9H2/t10-/m0/s1.
What are the key properties of 2-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]isoindole-1,3-dione?
2-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]isoindole-1,3-dione has a molecular weight of 261.28 g/mol, XLogP of 0.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]isoindole-1,3-dione is sourced from PubChem (CID 101088829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).