4-hydroxy-5-methyl-2-propan-2-yloxyisoindole-1,3-dione

C12H13NO4 — CID 118546795

IUPAC4-hydroxy-5-methyl-2-propan-2-yloxyisoindole-1,3-dione
SMILESCc1ccc2c(c1O)C(=O)N(OC(C)C)C2=O
InChIInChI=1S/C12H13NO4/c1-6(2)17-13-11(15)8-5-4-7(3)10(14)9(8)12(13)16/h4-6,14H,1-3H3
InChIKeySSQRJZVXJBUVAM-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.64
Rot. Bonds2

About 4-hydroxy-5-methyl-2-propan-2-yloxyisoindole-1,3-dione

4-hydroxy-5-methyl-2-propan-2-yloxyisoindole-1,3-dione (PubChem CID 118546795) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 4-hydroxy-5-methyl-2-propan-2-yloxyisoindole-1,3-dione.

Molecular Properties

Compound Name4-hydroxy-5-methyl-2-propan-2-yloxyisoindole-1,3-dione
PubChem CID118546795
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name4-hydroxy-5-methyl-2-propan-2-yloxyisoindole-1,3-dione
SMILESCc1ccc2c(c1O)C(=O)N(OC(C)C)C2=O
InChIInChI=1S/C12H13NO4/c1-6(2)17-13-11(15)8-5-4-7(3)10(14)9(8)12(13)16/h4-6,14H,1-3H3
InChIKeySSQRJZVXJBUVAM-UHFFFAOYSA-N
XLogP1.64
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-methyl-2-propan-2-yloxyisoindole-1,3-dione?
The IUPAC name of 4-hydroxy-5-methyl-2-propan-2-yloxyisoindole-1,3-dione (CID 118546795) is 4-hydroxy-5-methyl-2-propan-2-yloxyisoindole-1,3-dione.
What is the SMILES notation for 4-hydroxy-5-methyl-2-propan-2-yloxyisoindole-1,3-dione?
The canonical SMILES for 4-hydroxy-5-methyl-2-propan-2-yloxyisoindole-1,3-dione is Cc1ccc2c(c1O)C(=O)N(OC(C)C)C2=O.
What is the InChIKey of 4-hydroxy-5-methyl-2-propan-2-yloxyisoindole-1,3-dione?
The InChIKey is SSQRJZVXJBUVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-6(2)17-13-11(15)8-5-4-7(3)10(14)9(8)12(13)16/h4-6,14H,1-3H3.
What are the key properties of 4-hydroxy-5-methyl-2-propan-2-yloxyisoindole-1,3-dione?
4-hydroxy-5-methyl-2-propan-2-yloxyisoindole-1,3-dione has a molecular weight of 235.24 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-methyl-2-propan-2-yloxyisoindole-1,3-dione is sourced from PubChem (CID 118546795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).