7a-pentyl-3aH-isoindole-1,3-dione

C13H17NO2 — CID 67677717

IUPAC7a-pentyl-3aH-isoindole-1,3-dione
SMILESCCCCCC12C=CC=CC1C(=O)NC2=O
InChIInChI=1S/C13H17NO2/c1-2-3-5-8-13-9-6-4-7-10(13)11(15)14-12(13)16/h4,6-7,9-10H,2-3,5,8H2,1H3,(H,14,15,16)
InChIKeyDFQYXRUOTRBCHV-UHFFFAOYSA-N
MW219.28 g/mol
LogP1.95
Rot. Bonds4

About 7a-pentyl-3aH-isoindole-1,3-dione

7a-pentyl-3aH-isoindole-1,3-dione (PubChem CID 67677717) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 7a-pentyl-3aH-isoindole-1,3-dione.

Molecular Properties

Compound Name7a-pentyl-3aH-isoindole-1,3-dione
PubChem CID67677717
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name7a-pentyl-3aH-isoindole-1,3-dione
SMILESCCCCCC12C=CC=CC1C(=O)NC2=O
InChIInChI=1S/C13H17NO2/c1-2-3-5-8-13-9-6-4-7-10(13)11(15)14-12(13)16/h4,6-7,9-10H,2-3,5,8H2,1H3,(H,14,15,16)
InChIKeyDFQYXRUOTRBCHV-UHFFFAOYSA-N
XLogP1.95
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7a-pentyl-3aH-isoindole-1,3-dione?
The IUPAC name of 7a-pentyl-3aH-isoindole-1,3-dione (CID 67677717) is 7a-pentyl-3aH-isoindole-1,3-dione.
What is the SMILES notation for 7a-pentyl-3aH-isoindole-1,3-dione?
The canonical SMILES for 7a-pentyl-3aH-isoindole-1,3-dione is CCCCCC12C=CC=CC1C(=O)NC2=O.
What is the InChIKey of 7a-pentyl-3aH-isoindole-1,3-dione?
The InChIKey is DFQYXRUOTRBCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-2-3-5-8-13-9-6-4-7-10(13)11(15)14-12(13)16/h4,6-7,9-10H,2-3,5,8H2,1H3,(H,14,15,16).
What are the key properties of 7a-pentyl-3aH-isoindole-1,3-dione?
7a-pentyl-3aH-isoindole-1,3-dione has a molecular weight of 219.28 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-pentyl-3aH-isoindole-1,3-dione is sourced from PubChem (CID 67677717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).