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

C12H13NO3 — CID 641845

IUPAC2-[(2R)-1-hydroxybutan-2-yl]isoindole-1,3-dione
SMILESCC[C@H](CO)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H13NO3/c1-2-8(7-14)13-11(15)9-5-3-4-6-10(9)12(13)16/h3-6,8,14H,2,7H2,1H3/t8-/m1/s1
InChIKeyIBGZCJUHWHWXSL-MRVPVSSYSA-N
MW219.24 g/mol
LogP1.05
Rot. Bonds3

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

2-[(2R)-1-hydroxybutan-2-yl]isoindole-1,3-dione (PubChem CID 641845) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 2-[(2R)-1-hydroxybutan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2R)-1-hydroxybutan-2-yl]isoindole-1,3-dione
PubChem CID641845
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name2-[(2R)-1-hydroxybutan-2-yl]isoindole-1,3-dione
SMILESCC[C@H](CO)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H13NO3/c1-2-8(7-14)13-11(15)9-5-3-4-6-10(9)12(13)16/h3-6,8,14H,2,7H2,1H3/t8-/m1/s1
InChIKeyIBGZCJUHWHWXSL-MRVPVSSYSA-N
XLogP1.05
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(2R)-1-hydroxybutan-2-yl]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-hydroxybutan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(2R)-1-hydroxybutan-2-yl]isoindole-1,3-dione (CID 641845) is 2-[(2R)-1-hydroxybutan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2R)-1-hydroxybutan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2R)-1-hydroxybutan-2-yl]isoindole-1,3-dione is CC[C@H](CO)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(2R)-1-hydroxybutan-2-yl]isoindole-1,3-dione?
The InChIKey is IBGZCJUHWHWXSL-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-2-8(7-14)13-11(15)9-5-3-4-6-10(9)12(13)16/h3-6,8,14H,2,7H2,1H3/t8-/m1/s1.
What are the key properties of 2-[(2R)-1-hydroxybutan-2-yl]isoindole-1,3-dione?
2-[(2R)-1-hydroxybutan-2-yl]isoindole-1,3-dione has a molecular weight of 219.24 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-hydroxybutan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 641845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).