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

C14H17NO2 — CID 145338818

IUPAC5-methyl-2-(oxan-4-yl)-3H-isoindol-1-one
SMILESCc1ccc2c(c1)CN(C1CCOCC1)C2=O
InChIInChI=1S/C14H17NO2/c1-10-2-3-13-11(8-10)9-15(14(13)16)12-4-6-17-7-5-12/h2-3,8,12H,4-7,9H2,1H3
InChIKeyBAXXBPZICZBEOK-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.13
Rot. Bonds1

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

5-methyl-2-(oxan-4-yl)-3H-isoindol-1-one (PubChem CID 145338818) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is 5-methyl-2-(oxan-4-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name5-methyl-2-(oxan-4-yl)-3H-isoindol-1-one
PubChem CID145338818
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name5-methyl-2-(oxan-4-yl)-3H-isoindol-1-one
SMILESCc1ccc2c(c1)CN(C1CCOCC1)C2=O
InChIInChI=1S/C14H17NO2/c1-10-2-3-13-11(8-10)9-15(14(13)16)12-4-6-17-7-5-12/h2-3,8,12H,4-7,9H2,1H3
InChIKeyBAXXBPZICZBEOK-UHFFFAOYSA-N
XLogP2.13
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(oxan-4-yl)-3H-isoindol-1-one?
The IUPAC name of 5-methyl-2-(oxan-4-yl)-3H-isoindol-1-one (CID 145338818) is 5-methyl-2-(oxan-4-yl)-3H-isoindol-1-one.
What is the SMILES notation for 5-methyl-2-(oxan-4-yl)-3H-isoindol-1-one?
The canonical SMILES for 5-methyl-2-(oxan-4-yl)-3H-isoindol-1-one is Cc1ccc2c(c1)CN(C1CCOCC1)C2=O.
What is the InChIKey of 5-methyl-2-(oxan-4-yl)-3H-isoindol-1-one?
The InChIKey is BAXXBPZICZBEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-10-2-3-13-11(8-10)9-15(14(13)16)12-4-6-17-7-5-12/h2-3,8,12H,4-7,9H2,1H3.
What are the key properties of 5-methyl-2-(oxan-4-yl)-3H-isoindol-1-one?
5-methyl-2-(oxan-4-yl)-3H-isoindol-1-one has a molecular weight of 231.30 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(oxan-4-yl)-3H-isoindol-1-one is sourced from PubChem (CID 145338818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).