2-(3-hydroxy-3-methylbutan-2-yl)-7-methyl-3H-isoindol-1-one

C14H19NO2 — CID 163382517

IUPAC2-(3-hydroxy-3-methylbutan-2-yl)-7-methyl-3H-isoindol-1-one
SMILESCc1cccc2c1C(=O)N(C(C)C(C)(C)O)C2
InChIInChI=1S/C14H19NO2/c1-9-6-5-7-11-8-15(13(16)12(9)11)10(2)14(3,4)17/h5-7,10,17H,8H2,1-4H3
InChIKeyFKTKCZMATDBRJE-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.11
Rot. Bonds2

About 2-(3-hydroxy-3-methylbutan-2-yl)-7-methyl-3H-isoindol-1-one

2-(3-hydroxy-3-methylbutan-2-yl)-7-methyl-3H-isoindol-1-one (PubChem CID 163382517) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 2-(3-hydroxy-3-methylbutan-2-yl)-7-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(3-hydroxy-3-methylbutan-2-yl)-7-methyl-3H-isoindol-1-one
PubChem CID163382517
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name2-(3-hydroxy-3-methylbutan-2-yl)-7-methyl-3H-isoindol-1-one
SMILESCc1cccc2c1C(=O)N(C(C)C(C)(C)O)C2
InChIInChI=1S/C14H19NO2/c1-9-6-5-7-11-8-15(13(16)12(9)11)10(2)14(3,4)17/h5-7,10,17H,8H2,1-4H3
InChIKeyFKTKCZMATDBRJE-UHFFFAOYSA-N
XLogP2.11
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-3-methylbutan-2-yl)-7-methyl-3H-isoindol-1-one?
The IUPAC name of 2-(3-hydroxy-3-methylbutan-2-yl)-7-methyl-3H-isoindol-1-one (CID 163382517) is 2-(3-hydroxy-3-methylbutan-2-yl)-7-methyl-3H-isoindol-1-one.
What is the SMILES notation for 2-(3-hydroxy-3-methylbutan-2-yl)-7-methyl-3H-isoindol-1-one?
The canonical SMILES for 2-(3-hydroxy-3-methylbutan-2-yl)-7-methyl-3H-isoindol-1-one is Cc1cccc2c1C(=O)N(C(C)C(C)(C)O)C2.
What is the InChIKey of 2-(3-hydroxy-3-methylbutan-2-yl)-7-methyl-3H-isoindol-1-one?
The InChIKey is FKTKCZMATDBRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-9-6-5-7-11-8-15(13(16)12(9)11)10(2)14(3,4)17/h5-7,10,17H,8H2,1-4H3.
What are the key properties of 2-(3-hydroxy-3-methylbutan-2-yl)-7-methyl-3H-isoindol-1-one?
2-(3-hydroxy-3-methylbutan-2-yl)-7-methyl-3H-isoindol-1-one has a molecular weight of 233.31 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-3-methylbutan-2-yl)-7-methyl-3H-isoindol-1-one is sourced from PubChem (CID 163382517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).