2-acetyl-1,3-dihydroisoindole-5-carboxylic acid

C11H11NO3 — CID 19381639

IUPAC2-acetyl-1,3-dihydroisoindole-5-carboxylic acid
SMILESCC(=O)N1Cc2ccc(C(=O)O)cc2C1
InChIInChI=1S/C11H11NO3/c1-7(13)12-5-9-3-2-8(11(14)15)4-10(9)6-12/h2-4H,5-6H2,1H3,(H,14,15)
InChIKeySKOVINHDMRXXAE-UHFFFAOYSA-N
MW205.21 g/mol
LogP1.25
Rot. Bonds1

About 2-acetyl-1,3-dihydroisoindole-5-carboxylic acid

2-acetyl-1,3-dihydroisoindole-5-carboxylic acid (PubChem CID 19381639) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is 2-acetyl-1,3-dihydroisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-acetyl-1,3-dihydroisoindole-5-carboxylic acid
PubChem CID19381639
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name2-acetyl-1,3-dihydroisoindole-5-carboxylic acid
SMILESCC(=O)N1Cc2ccc(C(=O)O)cc2C1
InChIInChI=1S/C11H11NO3/c1-7(13)12-5-9-3-2-8(11(14)15)4-10(9)6-12/h2-4H,5-6H2,1H3,(H,14,15)
InChIKeySKOVINHDMRXXAE-UHFFFAOYSA-N
XLogP1.25
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-1,3-dihydroisoindole-5-carboxylic acid?
The IUPAC name of 2-acetyl-1,3-dihydroisoindole-5-carboxylic acid (CID 19381639) is 2-acetyl-1,3-dihydroisoindole-5-carboxylic acid.
What is the SMILES notation for 2-acetyl-1,3-dihydroisoindole-5-carboxylic acid?
The canonical SMILES for 2-acetyl-1,3-dihydroisoindole-5-carboxylic acid is CC(=O)N1Cc2ccc(C(=O)O)cc2C1.
What is the InChIKey of 2-acetyl-1,3-dihydroisoindole-5-carboxylic acid?
The InChIKey is SKOVINHDMRXXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-7(13)12-5-9-3-2-8(11(14)15)4-10(9)6-12/h2-4H,5-6H2,1H3,(H,14,15).
What are the key properties of 2-acetyl-1,3-dihydroisoindole-5-carboxylic acid?
2-acetyl-1,3-dihydroisoindole-5-carboxylic acid has a molecular weight of 205.21 g/mol, XLogP of 1.25, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-1,3-dihydroisoindole-5-carboxylic acid is sourced from PubChem (CID 19381639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).