4-ethoxy-5-methyl-1,3-dihydroisoindole-2-carboxylic acid

C12H15NO3 — CID 144970977

IUPAC4-ethoxy-5-methyl-1,3-dihydroisoindole-2-carboxylic acid
SMILESCCOc1c(C)ccc2c1CN(C(=O)O)C2
InChIInChI=1S/C12H15NO3/c1-3-16-11-8(2)4-5-9-6-13(12(14)15)7-10(9)11/h4-5H,3,6-7H2,1-2H3,(H,14,15)
InChIKeyDIKHAXQMZOWLNI-UHFFFAOYSA-N
MW221.26 g/mol
LogP2.39
Rot. Bonds2

About 4-ethoxy-5-methyl-1,3-dihydroisoindole-2-carboxylic acid

4-ethoxy-5-methyl-1,3-dihydroisoindole-2-carboxylic acid (PubChem CID 144970977) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 4-ethoxy-5-methyl-1,3-dihydroisoindole-2-carboxylic acid.

Molecular Properties

Compound Name4-ethoxy-5-methyl-1,3-dihydroisoindole-2-carboxylic acid
PubChem CID144970977
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name4-ethoxy-5-methyl-1,3-dihydroisoindole-2-carboxylic acid
SMILESCCOc1c(C)ccc2c1CN(C(=O)O)C2
InChIInChI=1S/C12H15NO3/c1-3-16-11-8(2)4-5-9-6-13(12(14)15)7-10(9)11/h4-5H,3,6-7H2,1-2H3,(H,14,15)
InChIKeyDIKHAXQMZOWLNI-UHFFFAOYSA-N
XLogP2.39
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-5-methyl-1,3-dihydroisoindole-2-carboxylic acid?
The IUPAC name of 4-ethoxy-5-methyl-1,3-dihydroisoindole-2-carboxylic acid (CID 144970977) is 4-ethoxy-5-methyl-1,3-dihydroisoindole-2-carboxylic acid.
What is the SMILES notation for 4-ethoxy-5-methyl-1,3-dihydroisoindole-2-carboxylic acid?
The canonical SMILES for 4-ethoxy-5-methyl-1,3-dihydroisoindole-2-carboxylic acid is CCOc1c(C)ccc2c1CN(C(=O)O)C2.
What is the InChIKey of 4-ethoxy-5-methyl-1,3-dihydroisoindole-2-carboxylic acid?
The InChIKey is DIKHAXQMZOWLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-3-16-11-8(2)4-5-9-6-13(12(14)15)7-10(9)11/h4-5H,3,6-7H2,1-2H3,(H,14,15).
What are the key properties of 4-ethoxy-5-methyl-1,3-dihydroisoindole-2-carboxylic acid?
4-ethoxy-5-methyl-1,3-dihydroisoindole-2-carboxylic acid has a molecular weight of 221.26 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-5-methyl-1,3-dihydroisoindole-2-carboxylic acid is sourced from PubChem (CID 144970977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).