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

C11H13NO2 — CID 143402726

IUPAC5-ethyl-1,3-dihydroisoindole-2-carboxylic acid
SMILESCCc1ccc2c(c1)CN(C(=O)O)C2
InChIInChI=1S/C11H13NO2/c1-2-8-3-4-9-6-12(11(13)14)7-10(9)5-8/h3-5H,2,6-7H2,1H3,(H,13,14)
InChIKeyOTGPGJZBCMFEJH-UHFFFAOYSA-N
MW191.23 g/mol
LogP2.24
Rot. Bonds1

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

5-ethyl-1,3-dihydroisoindole-2-carboxylic acid (PubChem CID 143402726) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 5-ethyl-1,3-dihydroisoindole-2-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-1,3-dihydroisoindole-2-carboxylic acid
PubChem CID143402726
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name5-ethyl-1,3-dihydroisoindole-2-carboxylic acid
SMILESCCc1ccc2c(c1)CN(C(=O)O)C2
InChIInChI=1S/C11H13NO2/c1-2-8-3-4-9-6-12(11(13)14)7-10(9)5-8/h3-5H,2,6-7H2,1H3,(H,13,14)
InChIKeyOTGPGJZBCMFEJH-UHFFFAOYSA-N
XLogP2.24
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1,3-dihydroisoindole-2-carboxylic acid?
The IUPAC name of 5-ethyl-1,3-dihydroisoindole-2-carboxylic acid (CID 143402726) is 5-ethyl-1,3-dihydroisoindole-2-carboxylic acid.
What is the SMILES notation for 5-ethyl-1,3-dihydroisoindole-2-carboxylic acid?
The canonical SMILES for 5-ethyl-1,3-dihydroisoindole-2-carboxylic acid is CCc1ccc2c(c1)CN(C(=O)O)C2.
What is the InChIKey of 5-ethyl-1,3-dihydroisoindole-2-carboxylic acid?
The InChIKey is OTGPGJZBCMFEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-2-8-3-4-9-6-12(11(13)14)7-10(9)5-8/h3-5H,2,6-7H2,1H3,(H,13,14).
What are the key properties of 5-ethyl-1,3-dihydroisoindole-2-carboxylic acid?
5-ethyl-1,3-dihydroisoindole-2-carboxylic acid has a molecular weight of 191.23 g/mol, XLogP of 2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1,3-dihydroisoindole-2-carboxylic acid is sourced from PubChem (CID 143402726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).