2-pentyl-4,5,6,7-tetrahydro-3H-isoindol-1-one

C13H21NO — CID 70433268

IUPAC2-pentyl-4,5,6,7-tetrahydro-3H-isoindol-1-one
SMILESCCCCCN1CC2=C(CCCC2)C1=O
InChIInChI=1S/C13H21NO/c1-2-3-6-9-14-10-11-7-4-5-8-12(11)13(14)15/h2-10H2,1H3
InChIKeyURMHJYQENDNMOL-UHFFFAOYSA-N
MW207.32 g/mol
LogP2.89
Rot. Bonds4

About 2-pentyl-4,5,6,7-tetrahydro-3H-isoindol-1-one

2-pentyl-4,5,6,7-tetrahydro-3H-isoindol-1-one (PubChem CID 70433268) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 2-pentyl-4,5,6,7-tetrahydro-3H-isoindol-1-one.

Molecular Properties

Compound Name2-pentyl-4,5,6,7-tetrahydro-3H-isoindol-1-one
PubChem CID70433268
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name2-pentyl-4,5,6,7-tetrahydro-3H-isoindol-1-one
SMILESCCCCCN1CC2=C(CCCC2)C1=O
InChIInChI=1S/C13H21NO/c1-2-3-6-9-14-10-11-7-4-5-8-12(11)13(14)15/h2-10H2,1H3
InChIKeyURMHJYQENDNMOL-UHFFFAOYSA-N
XLogP2.89
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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1-hexylpyrrolidin-2-one
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1,3-dioctylimidazolidin-2-one
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2-nonyl-3H-isoindol-1-one
CID 132543397
1,4-dibutylpiperazine-2,5-dione
CID 19902955
1-decyl-3-hydroxy-1,3-diazinan-2-one
CID 15675482
1-heptyl-3-methylimidazolidine-2,4-dione
CID 67719107
1,3-dipentylimidazolidin-4-one
CID 70598443
1-octyl-2-sulfanylideneazocan-4-one
CID 101180232
cyclopentanone;heptane
CID 20975482
3-pentyl-3-azabicyclo[3.2.0]heptane-2,4-dione
CID 121221286

Frequently Asked Questions

What is the IUPAC name of 2-pentyl-4,5,6,7-tetrahydro-3H-isoindol-1-one?
The IUPAC name of 2-pentyl-4,5,6,7-tetrahydro-3H-isoindol-1-one (CID 70433268) is 2-pentyl-4,5,6,7-tetrahydro-3H-isoindol-1-one.
What is the SMILES notation for 2-pentyl-4,5,6,7-tetrahydro-3H-isoindol-1-one?
The canonical SMILES for 2-pentyl-4,5,6,7-tetrahydro-3H-isoindol-1-one is CCCCCN1CC2=C(CCCC2)C1=O.
What is the InChIKey of 2-pentyl-4,5,6,7-tetrahydro-3H-isoindol-1-one?
The InChIKey is URMHJYQENDNMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO/c1-2-3-6-9-14-10-11-7-4-5-8-12(11)13(14)15/h2-10H2,1H3.
What are the key properties of 2-pentyl-4,5,6,7-tetrahydro-3H-isoindol-1-one?
2-pentyl-4,5,6,7-tetrahydro-3H-isoindol-1-one has a molecular weight of 207.32 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentyl-4,5,6,7-tetrahydro-3H-isoindol-1-one is sourced from PubChem (CID 70433268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).