1-[5-(1-hydroxyethyl)-1,3-dihydroisoindol-2-yl]-2-methoxyethanone

C13H17NO3 — CID 82175405

IUPAC1-[5-(1-hydroxyethyl)-1,3-dihydroisoindol-2-yl]-2-methoxyethanone
SMILESCOCC(=O)N1Cc2ccc(C(C)O)cc2C1
InChIInChI=1S/C13H17NO3/c1-9(15)10-3-4-11-6-14(7-12(11)5-10)13(16)8-17-2/h3-5,9,15H,6-8H2,1-2H3
InChIKeyIHFHZKBSSMGFMC-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.23
Rot. Bonds3

About 1-[5-(1-hydroxyethyl)-1,3-dihydroisoindol-2-yl]-2-methoxyethanone

1-[5-(1-hydroxyethyl)-1,3-dihydroisoindol-2-yl]-2-methoxyethanone (PubChem CID 82175405) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 1-[5-(1-hydroxyethyl)-1,3-dihydroisoindol-2-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[5-(1-hydroxyethyl)-1,3-dihydroisoindol-2-yl]-2-methoxyethanone
PubChem CID82175405
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name1-[5-(1-hydroxyethyl)-1,3-dihydroisoindol-2-yl]-2-methoxyethanone
SMILESCOCC(=O)N1Cc2ccc(C(C)O)cc2C1
InChIInChI=1S/C13H17NO3/c1-9(15)10-3-4-11-6-14(7-12(11)5-10)13(16)8-17-2/h3-5,9,15H,6-8H2,1-2H3
InChIKeyIHFHZKBSSMGFMC-UHFFFAOYSA-N
XLogP1.23
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(1-hydroxyethyl)-1,3-dihydroisoindol-2-yl]-2-methoxyethanone?
The IUPAC name of 1-[5-(1-hydroxyethyl)-1,3-dihydroisoindol-2-yl]-2-methoxyethanone (CID 82175405) is 1-[5-(1-hydroxyethyl)-1,3-dihydroisoindol-2-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[5-(1-hydroxyethyl)-1,3-dihydroisoindol-2-yl]-2-methoxyethanone?
The canonical SMILES for 1-[5-(1-hydroxyethyl)-1,3-dihydroisoindol-2-yl]-2-methoxyethanone is COCC(=O)N1Cc2ccc(C(C)O)cc2C1.
What is the InChIKey of 1-[5-(1-hydroxyethyl)-1,3-dihydroisoindol-2-yl]-2-methoxyethanone?
The InChIKey is IHFHZKBSSMGFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-9(15)10-3-4-11-6-14(7-12(11)5-10)13(16)8-17-2/h3-5,9,15H,6-8H2,1-2H3.
What are the key properties of 1-[5-(1-hydroxyethyl)-1,3-dihydroisoindol-2-yl]-2-methoxyethanone?
1-[5-(1-hydroxyethyl)-1,3-dihydroisoindol-2-yl]-2-methoxyethanone has a molecular weight of 235.28 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1-hydroxyethyl)-1,3-dihydroisoindol-2-yl]-2-methoxyethanone is sourced from PubChem (CID 82175405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).