2-(2-methylpropyl)-3a,7a-dihydro-3H-isoindol-1-one

C12H17NO — CID 70337304

IUPAC2-(2-methylpropyl)-3a,7a-dihydro-3H-isoindol-1-one
SMILESCC(C)CN1CC2C=CC=CC2C1=O
InChIInChI=1S/C12H17NO/c1-9(2)7-13-8-10-5-3-4-6-11(10)12(13)14/h3-6,9-11H,7-8H2,1-2H3
InChIKeyZUAOYYZUKOWBNU-UHFFFAOYSA-N
MW191.27 g/mol
LogP1.84
Rot. Bonds2

About 2-(2-methylpropyl)-3a,7a-dihydro-3H-isoindol-1-one

2-(2-methylpropyl)-3a,7a-dihydro-3H-isoindol-1-one (PubChem CID 70337304) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 2-(2-methylpropyl)-3a,7a-dihydro-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(2-methylpropyl)-3a,7a-dihydro-3H-isoindol-1-one
PubChem CID70337304
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name2-(2-methylpropyl)-3a,7a-dihydro-3H-isoindol-1-one
SMILESCC(C)CN1CC2C=CC=CC2C1=O
InChIInChI=1S/C12H17NO/c1-9(2)7-13-8-10-5-3-4-6-11(10)12(13)14/h3-6,9-11H,7-8H2,1-2H3
InChIKeyZUAOYYZUKOWBNU-UHFFFAOYSA-N
XLogP1.84
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-3a,7a-dihydro-3H-isoindol-1-one?
The IUPAC name of 2-(2-methylpropyl)-3a,7a-dihydro-3H-isoindol-1-one (CID 70337304) is 2-(2-methylpropyl)-3a,7a-dihydro-3H-isoindol-1-one.
What is the SMILES notation for 2-(2-methylpropyl)-3a,7a-dihydro-3H-isoindol-1-one?
The canonical SMILES for 2-(2-methylpropyl)-3a,7a-dihydro-3H-isoindol-1-one is CC(C)CN1CC2C=CC=CC2C1=O.
What is the InChIKey of 2-(2-methylpropyl)-3a,7a-dihydro-3H-isoindol-1-one?
The InChIKey is ZUAOYYZUKOWBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-9(2)7-13-8-10-5-3-4-6-11(10)12(13)14/h3-6,9-11H,7-8H2,1-2H3.
What are the key properties of 2-(2-methylpropyl)-3a,7a-dihydro-3H-isoindol-1-one?
2-(2-methylpropyl)-3a,7a-dihydro-3H-isoindol-1-one has a molecular weight of 191.27 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-3a,7a-dihydro-3H-isoindol-1-one is sourced from PubChem (CID 70337304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).