1-(2-methyl-1,3,3a,7a-tetrahydroisoindol-1-yl)ethanone

C11H15NO — CID 89047998

IUPAC1-(2-methyl-1,3,3a,7a-tetrahydroisoindol-1-yl)ethanone
SMILESCC(=O)C1C2C=CC=CC2CN1C
InChIInChI=1S/C11H15NO/c1-8(13)11-10-6-4-3-5-9(10)7-12(11)2/h3-6,9-11H,7H2,1-2H3
InChIKeyKHYXFJSGDFLBGA-UHFFFAOYSA-N
MW177.25 g/mol
LogP1.25
Rot. Bonds1

About 1-(2-methyl-1,3,3a,7a-tetrahydroisoindol-1-yl)ethanone

1-(2-methyl-1,3,3a,7a-tetrahydroisoindol-1-yl)ethanone (PubChem CID 89047998) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is 1-(2-methyl-1,3,3a,7a-tetrahydroisoindol-1-yl)ethanone.

Molecular Properties

Compound Name1-(2-methyl-1,3,3a,7a-tetrahydroisoindol-1-yl)ethanone
PubChem CID89047998
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name1-(2-methyl-1,3,3a,7a-tetrahydroisoindol-1-yl)ethanone
SMILESCC(=O)C1C2C=CC=CC2CN1C
InChIInChI=1S/C11H15NO/c1-8(13)11-10-6-4-3-5-9(10)7-12(11)2/h3-6,9-11H,7H2,1-2H3
InChIKeyKHYXFJSGDFLBGA-UHFFFAOYSA-N
XLogP1.25
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1,3,3a,7a-tetrahydroisoindol-1-yl)ethanone?
The IUPAC name of 1-(2-methyl-1,3,3a,7a-tetrahydroisoindol-1-yl)ethanone (CID 89047998) is 1-(2-methyl-1,3,3a,7a-tetrahydroisoindol-1-yl)ethanone.
What is the SMILES notation for 1-(2-methyl-1,3,3a,7a-tetrahydroisoindol-1-yl)ethanone?
The canonical SMILES for 1-(2-methyl-1,3,3a,7a-tetrahydroisoindol-1-yl)ethanone is CC(=O)C1C2C=CC=CC2CN1C.
What is the InChIKey of 1-(2-methyl-1,3,3a,7a-tetrahydroisoindol-1-yl)ethanone?
The InChIKey is KHYXFJSGDFLBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO/c1-8(13)11-10-6-4-3-5-9(10)7-12(11)2/h3-6,9-11H,7H2,1-2H3.
What are the key properties of 1-(2-methyl-1,3,3a,7a-tetrahydroisoindol-1-yl)ethanone?
1-(2-methyl-1,3,3a,7a-tetrahydroisoindol-1-yl)ethanone has a molecular weight of 177.25 g/mol, XLogP of 1.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1,3,3a,7a-tetrahydroisoindol-1-yl)ethanone is sourced from PubChem (CID 89047998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).