ethyl 1-(hydroxymethyl)-2-methyl-3-oxoisoindole-1-carboxylate

C13H15NO4 — CID 67470245

IUPACethyl 1-(hydroxymethyl)-2-methyl-3-oxoisoindole-1-carboxylate
SMILESCCOC(=O)C1(CO)c2ccccc2C(=O)N1C
InChIInChI=1S/C13H15NO4/c1-3-18-12(17)13(8-15)10-7-5-4-6-9(10)11(16)14(13)2/h4-7,15H,3,8H2,1-2H3
InChIKeyLEOVXDIVXGUHEF-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.52
Rot. Bonds3

About ethyl 1-(hydroxymethyl)-2-methyl-3-oxoisoindole-1-carboxylate

ethyl 1-(hydroxymethyl)-2-methyl-3-oxoisoindole-1-carboxylate (PubChem CID 67470245) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is ethyl 1-(hydroxymethyl)-2-methyl-3-oxoisoindole-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(hydroxymethyl)-2-methyl-3-oxoisoindole-1-carboxylate
PubChem CID67470245
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Nameethyl 1-(hydroxymethyl)-2-methyl-3-oxoisoindole-1-carboxylate
SMILESCCOC(=O)C1(CO)c2ccccc2C(=O)N1C
InChIInChI=1S/C13H15NO4/c1-3-18-12(17)13(8-15)10-7-5-4-6-9(10)11(16)14(13)2/h4-7,15H,3,8H2,1-2H3
InChIKeyLEOVXDIVXGUHEF-UHFFFAOYSA-N
XLogP0.52
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(hydroxymethyl)-2-methyl-3-oxoisoindole-1-carboxylate?
The IUPAC name of ethyl 1-(hydroxymethyl)-2-methyl-3-oxoisoindole-1-carboxylate (CID 67470245) is ethyl 1-(hydroxymethyl)-2-methyl-3-oxoisoindole-1-carboxylate.
What is the SMILES notation for ethyl 1-(hydroxymethyl)-2-methyl-3-oxoisoindole-1-carboxylate?
The canonical SMILES for ethyl 1-(hydroxymethyl)-2-methyl-3-oxoisoindole-1-carboxylate is CCOC(=O)C1(CO)c2ccccc2C(=O)N1C.
What is the InChIKey of ethyl 1-(hydroxymethyl)-2-methyl-3-oxoisoindole-1-carboxylate?
The InChIKey is LEOVXDIVXGUHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-3-18-12(17)13(8-15)10-7-5-4-6-9(10)11(16)14(13)2/h4-7,15H,3,8H2,1-2H3.
What are the key properties of ethyl 1-(hydroxymethyl)-2-methyl-3-oxoisoindole-1-carboxylate?
ethyl 1-(hydroxymethyl)-2-methyl-3-oxoisoindole-1-carboxylate has a molecular weight of 249.27 g/mol, XLogP of 0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(hydroxymethyl)-2-methyl-3-oxoisoindole-1-carboxylate is sourced from PubChem (CID 67470245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).