ethyl 1-methyl-1,3-dihydroisoindole-2-carboxylate

C12H15NO2 — CID 126758255

IUPACethyl 1-methyl-1,3-dihydroisoindole-2-carboxylate
SMILESCCOC(=O)N1Cc2ccccc2C1C
InChIInChI=1S/C12H15NO2/c1-3-15-12(14)13-8-10-6-4-5-7-11(10)9(13)2/h4-7,9H,3,8H2,1-2H3
InChIKeyZMQKMIOCVGNNDL-UHFFFAOYSA-N
MW205.26 g/mol
LogP2.72
Rot. Bonds1

About ethyl 1-methyl-1,3-dihydroisoindole-2-carboxylate

ethyl 1-methyl-1,3-dihydroisoindole-2-carboxylate (PubChem CID 126758255) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is ethyl 1-methyl-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-1,3-dihydroisoindole-2-carboxylate
PubChem CID126758255
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Nameethyl 1-methyl-1,3-dihydroisoindole-2-carboxylate
SMILESCCOC(=O)N1Cc2ccccc2C1C
InChIInChI=1S/C12H15NO2/c1-3-15-12(14)13-8-10-6-4-5-7-11(10)9(13)2/h4-7,9H,3,8H2,1-2H3
InChIKeyZMQKMIOCVGNNDL-UHFFFAOYSA-N
XLogP2.72
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of ethyl 1-methyl-1,3-dihydroisoindole-2-carboxylate (CID 126758255) is ethyl 1-methyl-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for ethyl 1-methyl-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for ethyl 1-methyl-1,3-dihydroisoindole-2-carboxylate is CCOC(=O)N1Cc2ccccc2C1C.
What is the InChIKey of ethyl 1-methyl-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is ZMQKMIOCVGNNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-3-15-12(14)13-8-10-6-4-5-7-11(10)9(13)2/h4-7,9H,3,8H2,1-2H3.
What are the key properties of ethyl 1-methyl-1,3-dihydroisoindole-2-carboxylate?
ethyl 1-methyl-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 205.26 g/mol, XLogP of 2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 126758255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).