2-(2,2-diethoxyethyl)-5-methyl-3H-isoindol-1-one

C15H21NO3 — CID 156766348

IUPAC2-(2,2-diethoxyethyl)-5-methyl-3H-isoindol-1-one
SMILESCCOC(CN1Cc2cc(C)ccc2C1=O)OCC
InChIInChI=1S/C15H21NO3/c1-4-18-14(19-5-2)10-16-9-12-8-11(3)6-7-13(12)15(16)17/h6-8,14H,4-5,9-10H2,1-3H3
InChIKeyXEBRWLIYSIWGKQ-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.35
Rot. Bonds6

About 2-(2,2-diethoxyethyl)-5-methyl-3H-isoindol-1-one

2-(2,2-diethoxyethyl)-5-methyl-3H-isoindol-1-one (PubChem CID 156766348) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-(2,2-diethoxyethyl)-5-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(2,2-diethoxyethyl)-5-methyl-3H-isoindol-1-one
PubChem CID156766348
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name2-(2,2-diethoxyethyl)-5-methyl-3H-isoindol-1-one
SMILESCCOC(CN1Cc2cc(C)ccc2C1=O)OCC
InChIInChI=1S/C15H21NO3/c1-4-18-14(19-5-2)10-16-9-12-8-11(3)6-7-13(12)15(16)17/h6-8,14H,4-5,9-10H2,1-3H3
InChIKeyXEBRWLIYSIWGKQ-UHFFFAOYSA-N
XLogP2.35
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-diethoxyethyl)-5-methyl-3H-isoindol-1-one?
The IUPAC name of 2-(2,2-diethoxyethyl)-5-methyl-3H-isoindol-1-one (CID 156766348) is 2-(2,2-diethoxyethyl)-5-methyl-3H-isoindol-1-one.
What is the SMILES notation for 2-(2,2-diethoxyethyl)-5-methyl-3H-isoindol-1-one?
The canonical SMILES for 2-(2,2-diethoxyethyl)-5-methyl-3H-isoindol-1-one is CCOC(CN1Cc2cc(C)ccc2C1=O)OCC.
What is the InChIKey of 2-(2,2-diethoxyethyl)-5-methyl-3H-isoindol-1-one?
The InChIKey is XEBRWLIYSIWGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-4-18-14(19-5-2)10-16-9-12-8-11(3)6-7-13(12)15(16)17/h6-8,14H,4-5,9-10H2,1-3H3.
What are the key properties of 2-(2,2-diethoxyethyl)-5-methyl-3H-isoindol-1-one?
2-(2,2-diethoxyethyl)-5-methyl-3H-isoindol-1-one has a molecular weight of 263.34 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diethoxyethyl)-5-methyl-3H-isoindol-1-one is sourced from PubChem (CID 156766348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).