3-cyclobutyl-5,6-dimethoxy-2,3-dihydroisoindol-1-one

C14H17NO3 — CID 177311772

IUPAC3-cyclobutyl-5,6-dimethoxy-2,3-dihydroisoindol-1-one
SMILESCOc1cc2c(cc1OC)C(C1CCC1)NC2=O
InChIInChI=1S/C14H17NO3/c1-17-11-6-9-10(7-12(11)18-2)14(16)15-13(9)8-4-3-5-8/h6-8,13H,3-5H2,1-2H3,(H,15,16)
InChIKeyJCCGIOYIWZSLGY-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.29
Rot. Bonds3

About 3-cyclobutyl-5,6-dimethoxy-2,3-dihydroisoindol-1-one

3-cyclobutyl-5,6-dimethoxy-2,3-dihydroisoindol-1-one (PubChem CID 177311772) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 3-cyclobutyl-5,6-dimethoxy-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name3-cyclobutyl-5,6-dimethoxy-2,3-dihydroisoindol-1-one
PubChem CID177311772
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name3-cyclobutyl-5,6-dimethoxy-2,3-dihydroisoindol-1-one
SMILESCOc1cc2c(cc1OC)C(C1CCC1)NC2=O
InChIInChI=1S/C14H17NO3/c1-17-11-6-9-10(7-12(11)18-2)14(16)15-13(9)8-4-3-5-8/h6-8,13H,3-5H2,1-2H3,(H,15,16)
InChIKeyJCCGIOYIWZSLGY-UHFFFAOYSA-N
XLogP2.29
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-5,6-dimethoxy-2,3-dihydroisoindol-1-one?
The IUPAC name of 3-cyclobutyl-5,6-dimethoxy-2,3-dihydroisoindol-1-one (CID 177311772) is 3-cyclobutyl-5,6-dimethoxy-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 3-cyclobutyl-5,6-dimethoxy-2,3-dihydroisoindol-1-one?
The canonical SMILES for 3-cyclobutyl-5,6-dimethoxy-2,3-dihydroisoindol-1-one is COc1cc2c(cc1OC)C(C1CCC1)NC2=O.
What is the InChIKey of 3-cyclobutyl-5,6-dimethoxy-2,3-dihydroisoindol-1-one?
The InChIKey is JCCGIOYIWZSLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-17-11-6-9-10(7-12(11)18-2)14(16)15-13(9)8-4-3-5-8/h6-8,13H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 3-cyclobutyl-5,6-dimethoxy-2,3-dihydroisoindol-1-one?
3-cyclobutyl-5,6-dimethoxy-2,3-dihydroisoindol-1-one has a molecular weight of 247.29 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-5,6-dimethoxy-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 177311772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).