2-(5-acetyl-1,3-dihydroisoindol-2-yl)acetic acid

C12H13NO3 — CID 82164001

IUPAC2-(5-acetyl-1,3-dihydroisoindol-2-yl)acetic acid
SMILESCC(=O)c1ccc2c(c1)CN(CC(=O)O)C2
InChIInChI=1S/C12H13NO3/c1-8(14)9-2-3-10-5-13(7-12(15)16)6-11(10)4-9/h2-4H,5-7H2,1H3,(H,15,16)
InChIKeyPEORVBZUJSIZLP-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.29
Rot. Bonds3

About 2-(5-acetyl-1,3-dihydroisoindol-2-yl)acetic acid

2-(5-acetyl-1,3-dihydroisoindol-2-yl)acetic acid (PubChem CID 82164001) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 2-(5-acetyl-1,3-dihydroisoindol-2-yl)acetic acid.

Molecular Properties

Compound Name2-(5-acetyl-1,3-dihydroisoindol-2-yl)acetic acid
PubChem CID82164001
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name2-(5-acetyl-1,3-dihydroisoindol-2-yl)acetic acid
SMILESCC(=O)c1ccc2c(c1)CN(CC(=O)O)C2
InChIInChI=1S/C12H13NO3/c1-8(14)9-2-3-10-5-13(7-12(15)16)6-11(10)4-9/h2-4H,5-7H2,1H3,(H,15,16)
InChIKeyPEORVBZUJSIZLP-UHFFFAOYSA-N
XLogP1.29
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(5-acetyl-1,3-dihydroisoindol-2-yl)pentanoic acid
CID 82164020
1-(2-pentyl-1,3-dihydroisoindol-5-yl)ethanone
CID 82163868
1-[2-[[4-(aminomethyl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]ethanone
CID 82164019
1-[2-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,3-dihydroisoindol-5-yl]ethanone
CID 154760471
2-(2-carboxyethyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 82163503
2-[2-(azetidin-1-yl)-2-oxoethyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 113363743
2-[2-(cyanomethylamino)-2-oxoethyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103999972
2-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 82279778
1-[3-(1,3-dihydroisoindol-2-ylmethyl)-4-hydroxyphenyl]ethanone
CID 62206782
1-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-1,3-dihydroisoindol-5-yl]ethanone
CID 155273026
1-(2-piperidin-4-yl-1,3-dihydroisoindol-5-yl)ethanone
CID 82164009
2-(3-methoxypropyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 82163455

Frequently Asked Questions

What is the IUPAC name of 2-(5-acetyl-1,3-dihydroisoindol-2-yl)acetic acid?
The IUPAC name of 2-(5-acetyl-1,3-dihydroisoindol-2-yl)acetic acid (CID 82164001) is 2-(5-acetyl-1,3-dihydroisoindol-2-yl)acetic acid.
What is the SMILES notation for 2-(5-acetyl-1,3-dihydroisoindol-2-yl)acetic acid?
The canonical SMILES for 2-(5-acetyl-1,3-dihydroisoindol-2-yl)acetic acid is CC(=O)c1ccc2c(c1)CN(CC(=O)O)C2.
What is the InChIKey of 2-(5-acetyl-1,3-dihydroisoindol-2-yl)acetic acid?
The InChIKey is PEORVBZUJSIZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-8(14)9-2-3-10-5-13(7-12(15)16)6-11(10)4-9/h2-4H,5-7H2,1H3,(H,15,16).
What are the key properties of 2-(5-acetyl-1,3-dihydroisoindol-2-yl)acetic acid?
2-(5-acetyl-1,3-dihydroisoindol-2-yl)acetic acid has a molecular weight of 219.24 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-acetyl-1,3-dihydroisoindol-2-yl)acetic acid is sourced from PubChem (CID 82164001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).