ethyl 1,3-dihydroisoindole-2-carboxylate

C11H13NO2 — CID 13097838

IUPACethyl 1,3-dihydroisoindole-2-carboxylate
SMILESCCOC(=O)N1Cc2ccccc2C1
InChIInChI=1S/C11H13NO2/c1-2-14-11(13)12-7-9-5-3-4-6-10(9)8-12/h3-6H,2,7-8H2,1H3
InChIKeyVDQCHAGRVCNGMG-UHFFFAOYSA-N
MW191.23 g/mol
LogP2.16
Rot. Bonds1

About ethyl 1,3-dihydroisoindole-2-carboxylate

ethyl 1,3-dihydroisoindole-2-carboxylate (PubChem CID 13097838) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is ethyl 1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1,3-dihydroisoindole-2-carboxylate
PubChem CID13097838
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Nameethyl 1,3-dihydroisoindole-2-carboxylate
SMILESCCOC(=O)N1Cc2ccccc2C1
InChIInChI=1S/C11H13NO2/c1-2-14-11(13)12-7-9-5-3-4-6-10(9)8-12/h3-6H,2,7-8H2,1H3
InChIKeyVDQCHAGRVCNGMG-UHFFFAOYSA-N
XLogP2.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze ethyl 1,3-dihydroisoindole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of ethyl 1,3-dihydroisoindole-2-carboxylate (CID 13097838) is ethyl 1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for ethyl 1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for ethyl 1,3-dihydroisoindole-2-carboxylate is CCOC(=O)N1Cc2ccccc2C1.
What is the InChIKey of ethyl 1,3-dihydroisoindole-2-carboxylate?
The InChIKey is VDQCHAGRVCNGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-2-14-11(13)12-7-9-5-3-4-6-10(9)8-12/h3-6H,2,7-8H2,1H3.
What are the key properties of ethyl 1,3-dihydroisoindole-2-carboxylate?
ethyl 1,3-dihydroisoindole-2-carboxylate has a molecular weight of 191.23 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 13097838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).