ethane;5-methyl-2-(oxan-4-yl)-3H-isoindol-1-one

C16H23NO2 — CID 145338817

IUPACethane;5-methyl-2-(oxan-4-yl)-3H-isoindol-1-one
SMILESCC.Cc1ccc2c(c1)CN(C1CCOCC1)C2=O
InChIInChI=1S/C14H17NO2.C2H6/c1-10-2-3-13-11(8-10)9-15(14(13)16)12-4-6-17-7-5-12;1-2/h2-3,8,12H,4-7,9H2,1H3;1-2H3
InChIKeyXENSVDFBXNDMPB-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.16
Rot. Bonds1

About ethane;5-methyl-2-(oxan-4-yl)-3H-isoindol-1-one

ethane;5-methyl-2-(oxan-4-yl)-3H-isoindol-1-one (PubChem CID 145338817) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is ethane;5-methyl-2-(oxan-4-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Nameethane;5-methyl-2-(oxan-4-yl)-3H-isoindol-1-one
PubChem CID145338817
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Nameethane;5-methyl-2-(oxan-4-yl)-3H-isoindol-1-one
SMILESCC.Cc1ccc2c(c1)CN(C1CCOCC1)C2=O
InChIInChI=1S/C14H17NO2.C2H6/c1-10-2-3-13-11(8-10)9-15(14(13)16)12-4-6-17-7-5-12;1-2/h2-3,8,12H,4-7,9H2,1H3;1-2H3
InChIKeyXENSVDFBXNDMPB-UHFFFAOYSA-N
XLogP3.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze ethane;5-methyl-2-(oxan-4-yl)-3H-isoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;5-methyl-2-(oxan-4-yl)-3H-isoindol-1-one?
The IUPAC name of ethane;5-methyl-2-(oxan-4-yl)-3H-isoindol-1-one (CID 145338817) is ethane;5-methyl-2-(oxan-4-yl)-3H-isoindol-1-one.
What is the SMILES notation for ethane;5-methyl-2-(oxan-4-yl)-3H-isoindol-1-one?
The canonical SMILES for ethane;5-methyl-2-(oxan-4-yl)-3H-isoindol-1-one is CC.Cc1ccc2c(c1)CN(C1CCOCC1)C2=O.
What is the InChIKey of ethane;5-methyl-2-(oxan-4-yl)-3H-isoindol-1-one?
The InChIKey is XENSVDFBXNDMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2.C2H6/c1-10-2-3-13-11(8-10)9-15(14(13)16)12-4-6-17-7-5-12;1-2/h2-3,8,12H,4-7,9H2,1H3;1-2H3.
What are the key properties of ethane;5-methyl-2-(oxan-4-yl)-3H-isoindol-1-one?
ethane;5-methyl-2-(oxan-4-yl)-3H-isoindol-1-one has a molecular weight of 261.37 g/mol, XLogP of 3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-methyl-2-(oxan-4-yl)-3H-isoindol-1-one is sourced from PubChem (CID 145338817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).