1-(2-methyl-1,3-dihydroisoindol-1-yl)ethanone

C11H13NO — CID 20591959

IUPAC1-(2-methyl-1,3-dihydroisoindol-1-yl)ethanone
SMILESCC(=O)C1c2ccccc2CN1C
InChIInChI=1S/C11H13NO/c1-8(13)11-10-6-4-3-5-9(10)7-12(11)2/h3-6,11H,7H2,1-2H3
InChIKeyNSCZVQBUNSQRQW-UHFFFAOYSA-N
MW175.23 g/mol
LogP1.76
Rot. Bonds1

About 1-(2-methyl-1,3-dihydroisoindol-1-yl)ethanone

1-(2-methyl-1,3-dihydroisoindol-1-yl)ethanone (PubChem CID 20591959) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is 1-(2-methyl-1,3-dihydroisoindol-1-yl)ethanone.

Molecular Properties

Compound Name1-(2-methyl-1,3-dihydroisoindol-1-yl)ethanone
PubChem CID20591959
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name1-(2-methyl-1,3-dihydroisoindol-1-yl)ethanone
SMILESCC(=O)C1c2ccccc2CN1C
InChIInChI=1S/C11H13NO/c1-8(13)11-10-6-4-3-5-9(10)7-12(11)2/h3-6,11H,7H2,1-2H3
InChIKeyNSCZVQBUNSQRQW-UHFFFAOYSA-N
XLogP1.76
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 51.76
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-dihydroisoindol-1-yl)ethanone?
The IUPAC name of 1-(2-methyl-1,3-dihydroisoindol-1-yl)ethanone (CID 20591959) is 1-(2-methyl-1,3-dihydroisoindol-1-yl)ethanone.
What is the SMILES notation for 1-(2-methyl-1,3-dihydroisoindol-1-yl)ethanone?
The canonical SMILES for 1-(2-methyl-1,3-dihydroisoindol-1-yl)ethanone is CC(=O)C1c2ccccc2CN1C.
What is the InChIKey of 1-(2-methyl-1,3-dihydroisoindol-1-yl)ethanone?
The InChIKey is NSCZVQBUNSQRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO/c1-8(13)11-10-6-4-3-5-9(10)7-12(11)2/h3-6,11H,7H2,1-2H3.
What are the key properties of 1-(2-methyl-1,3-dihydroisoindol-1-yl)ethanone?
1-(2-methyl-1,3-dihydroisoindol-1-yl)ethanone has a molecular weight of 175.23 g/mol, XLogP of 1.76, 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-dihydroisoindol-1-yl)ethanone is sourced from PubChem (CID 20591959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).