2-[(2R)-1-hydroxybut-3-en-2-yl]isoindole-1,3-dione

C12H11NO3 — CID 2734539

IUPAC2-[(2R)-1-hydroxybut-3-en-2-yl]isoindole-1,3-dione
SMILESC=C[C@H](CO)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H11NO3/c1-2-8(7-14)13-11(15)9-5-3-4-6-10(9)12(13)16/h2-6,8,14H,1,7H2/t8-/m1/s1
InChIKeyXWARCKJYBAUGMZ-MRVPVSSYSA-N
MW217.22 g/mol
LogP0.83
Rot. Bonds3

About 2-[(2R)-1-hydroxybut-3-en-2-yl]isoindole-1,3-dione

2-[(2R)-1-hydroxybut-3-en-2-yl]isoindole-1,3-dione (PubChem CID 2734539) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 2-[(2R)-1-hydroxybut-3-en-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2R)-1-hydroxybut-3-en-2-yl]isoindole-1,3-dione
PubChem CID2734539
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name2-[(2R)-1-hydroxybut-3-en-2-yl]isoindole-1,3-dione
SMILESC=C[C@H](CO)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H11NO3/c1-2-8(7-14)13-11(15)9-5-3-4-6-10(9)12(13)16/h2-6,8,14H,1,7H2/t8-/m1/s1
InChIKeyXWARCKJYBAUGMZ-MRVPVSSYSA-N
XLogP0.83
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-hydroxybut-3-en-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(2R)-1-hydroxybut-3-en-2-yl]isoindole-1,3-dione (CID 2734539) is 2-[(2R)-1-hydroxybut-3-en-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2R)-1-hydroxybut-3-en-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2R)-1-hydroxybut-3-en-2-yl]isoindole-1,3-dione is C=C[C@H](CO)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(2R)-1-hydroxybut-3-en-2-yl]isoindole-1,3-dione?
The InChIKey is XWARCKJYBAUGMZ-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-2-8(7-14)13-11(15)9-5-3-4-6-10(9)12(13)16/h2-6,8,14H,1,7H2/t8-/m1/s1.
What are the key properties of 2-[(2R)-1-hydroxybut-3-en-2-yl]isoindole-1,3-dione?
2-[(2R)-1-hydroxybut-3-en-2-yl]isoindole-1,3-dione has a molecular weight of 217.22 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-hydroxybut-3-en-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 2734539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).