6-(2-methylpropanoyl)-2,3-dihydroisoindol-1-one

C12H13NO2 — CID 83881417

IUPAC6-(2-methylpropanoyl)-2,3-dihydroisoindol-1-one
SMILESCC(C)C(=O)c1ccc2c(c1)C(=O)NC2
InChIInChI=1S/C12H13NO2/c1-7(2)11(14)8-3-4-9-6-13-12(15)10(9)5-8/h3-5,7H,6H2,1-2H3,(H,13,15)
InChIKeyGYHLZVOKNMKBQD-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.77
Rot. Bonds2

About 6-(2-methylpropanoyl)-2,3-dihydroisoindol-1-one

6-(2-methylpropanoyl)-2,3-dihydroisoindol-1-one (PubChem CID 83881417) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 6-(2-methylpropanoyl)-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name6-(2-methylpropanoyl)-2,3-dihydroisoindol-1-one
PubChem CID83881417
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name6-(2-methylpropanoyl)-2,3-dihydroisoindol-1-one
SMILESCC(C)C(=O)c1ccc2c(c1)C(=O)NC2
InChIInChI=1S/C12H13NO2/c1-7(2)11(14)8-3-4-9-6-13-12(15)10(9)5-8/h3-5,7H,6H2,1-2H3,(H,13,15)
InChIKeyGYHLZVOKNMKBQD-UHFFFAOYSA-N
XLogP1.77
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methylpropanoyl)-2,3-dihydroisoindol-1-one?
The IUPAC name of 6-(2-methylpropanoyl)-2,3-dihydroisoindol-1-one (CID 83881417) is 6-(2-methylpropanoyl)-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 6-(2-methylpropanoyl)-2,3-dihydroisoindol-1-one?
The canonical SMILES for 6-(2-methylpropanoyl)-2,3-dihydroisoindol-1-one is CC(C)C(=O)c1ccc2c(c1)C(=O)NC2.
What is the InChIKey of 6-(2-methylpropanoyl)-2,3-dihydroisoindol-1-one?
The InChIKey is GYHLZVOKNMKBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-7(2)11(14)8-3-4-9-6-13-12(15)10(9)5-8/h3-5,7H,6H2,1-2H3,(H,13,15).
What are the key properties of 6-(2-methylpropanoyl)-2,3-dihydroisoindol-1-one?
6-(2-methylpropanoyl)-2,3-dihydroisoindol-1-one has a molecular weight of 203.24 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylpropanoyl)-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 83881417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).