1-(2-pentyl-1,3-dihydroisoindol-5-yl)ethanone

C15H21NO — CID 82163868

IUPAC1-(2-pentyl-1,3-dihydroisoindol-5-yl)ethanone
SMILESCCCCCN1Cc2ccc(C(C)=O)cc2C1
InChIInChI=1S/C15H21NO/c1-3-4-5-8-16-10-14-7-6-13(12(2)17)9-15(14)11-16/h6-7,9H,3-5,8,10-11H2,1-2H3
InChIKeyHRPBDILOUQNLAS-UHFFFAOYSA-N
MW231.34 g/mol
LogP3.39
Rot. Bonds5

About 1-(2-pentyl-1,3-dihydroisoindol-5-yl)ethanone

1-(2-pentyl-1,3-dihydroisoindol-5-yl)ethanone (PubChem CID 82163868) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 1-(2-pentyl-1,3-dihydroisoindol-5-yl)ethanone.

Molecular Properties

Compound Name1-(2-pentyl-1,3-dihydroisoindol-5-yl)ethanone
PubChem CID82163868
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name1-(2-pentyl-1,3-dihydroisoindol-5-yl)ethanone
SMILESCCCCCN1Cc2ccc(C(C)=O)cc2C1
InChIInChI=1S/C15H21NO/c1-3-4-5-8-16-10-14-7-6-13(12(2)17)9-15(14)11-16/h6-7,9H,3-5,8,10-11H2,1-2H3
InChIKeyHRPBDILOUQNLAS-UHFFFAOYSA-N
XLogP3.39
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-pentyl-1,3-dihydroisoindol-5-yl)ethanone?
The IUPAC name of 1-(2-pentyl-1,3-dihydroisoindol-5-yl)ethanone (CID 82163868) is 1-(2-pentyl-1,3-dihydroisoindol-5-yl)ethanone.
What is the SMILES notation for 1-(2-pentyl-1,3-dihydroisoindol-5-yl)ethanone?
The canonical SMILES for 1-(2-pentyl-1,3-dihydroisoindol-5-yl)ethanone is CCCCCN1Cc2ccc(C(C)=O)cc2C1.
What is the InChIKey of 1-(2-pentyl-1,3-dihydroisoindol-5-yl)ethanone?
The InChIKey is HRPBDILOUQNLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-3-4-5-8-16-10-14-7-6-13(12(2)17)9-15(14)11-16/h6-7,9H,3-5,8,10-11H2,1-2H3.
What are the key properties of 1-(2-pentyl-1,3-dihydroisoindol-5-yl)ethanone?
1-(2-pentyl-1,3-dihydroisoindol-5-yl)ethanone has a molecular weight of 231.34 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-pentyl-1,3-dihydroisoindol-5-yl)ethanone is sourced from PubChem (CID 82163868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).