6-(2-hydroxypropyl)-2-propan-2-yl-3H-isoindol-1-one

C14H19NO2 — CID 117338410

IUPAC6-(2-hydroxypropyl)-2-propan-2-yl-3H-isoindol-1-one
SMILESCC(O)Cc1ccc2c(c1)C(=O)N(C(C)C)C2
InChIInChI=1S/C14H19NO2/c1-9(2)15-8-12-5-4-11(6-10(3)16)7-13(12)14(15)17/h4-5,7,9-10,16H,6,8H2,1-3H3
InChIKeyHLWUZOUVABNCBO-UHFFFAOYSA-N
MW233.31 g/mol
LogP1.97
Rot. Bonds3

About 6-(2-hydroxypropyl)-2-propan-2-yl-3H-isoindol-1-one

6-(2-hydroxypropyl)-2-propan-2-yl-3H-isoindol-1-one (PubChem CID 117338410) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 6-(2-hydroxypropyl)-2-propan-2-yl-3H-isoindol-1-one.

Molecular Properties

Compound Name6-(2-hydroxypropyl)-2-propan-2-yl-3H-isoindol-1-one
PubChem CID117338410
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name6-(2-hydroxypropyl)-2-propan-2-yl-3H-isoindol-1-one
SMILESCC(O)Cc1ccc2c(c1)C(=O)N(C(C)C)C2
InChIInChI=1S/C14H19NO2/c1-9(2)15-8-12-5-4-11(6-10(3)16)7-13(12)14(15)17/h4-5,7,9-10,16H,6,8H2,1-3H3
InChIKeyHLWUZOUVABNCBO-UHFFFAOYSA-N
XLogP1.97
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxypropyl)-2-propan-2-yl-3H-isoindol-1-one?
The IUPAC name of 6-(2-hydroxypropyl)-2-propan-2-yl-3H-isoindol-1-one (CID 117338410) is 6-(2-hydroxypropyl)-2-propan-2-yl-3H-isoindol-1-one.
What is the SMILES notation for 6-(2-hydroxypropyl)-2-propan-2-yl-3H-isoindol-1-one?
The canonical SMILES for 6-(2-hydroxypropyl)-2-propan-2-yl-3H-isoindol-1-one is CC(O)Cc1ccc2c(c1)C(=O)N(C(C)C)C2.
What is the InChIKey of 6-(2-hydroxypropyl)-2-propan-2-yl-3H-isoindol-1-one?
The InChIKey is HLWUZOUVABNCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-9(2)15-8-12-5-4-11(6-10(3)16)7-13(12)14(15)17/h4-5,7,9-10,16H,6,8H2,1-3H3.
What are the key properties of 6-(2-hydroxypropyl)-2-propan-2-yl-3H-isoindol-1-one?
6-(2-hydroxypropyl)-2-propan-2-yl-3H-isoindol-1-one has a molecular weight of 233.31 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxypropyl)-2-propan-2-yl-3H-isoindol-1-one is sourced from PubChem (CID 117338410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).