7a-pentyl-4,5-dihydro-3aH-isoindole-1,3-dione

C13H19NO2 — CID 67806025

IUPAC7a-pentyl-4,5-dihydro-3aH-isoindole-1,3-dione
SMILESCCCCCC12C=CCCC1C(=O)NC2=O
InChIInChI=1S/C13H19NO2/c1-2-3-5-8-13-9-6-4-7-10(13)11(15)14-12(13)16/h6,9-10H,2-5,7-8H2,1H3,(H,14,15,16)
InChIKeyPELPZQIFSHRBJU-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.18
Rot. Bonds4

About 7a-pentyl-4,5-dihydro-3aH-isoindole-1,3-dione

7a-pentyl-4,5-dihydro-3aH-isoindole-1,3-dione (PubChem CID 67806025) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 7a-pentyl-4,5-dihydro-3aH-isoindole-1,3-dione.

Molecular Properties

Compound Name7a-pentyl-4,5-dihydro-3aH-isoindole-1,3-dione
PubChem CID67806025
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name7a-pentyl-4,5-dihydro-3aH-isoindole-1,3-dione
SMILESCCCCCC12C=CCCC1C(=O)NC2=O
InChIInChI=1S/C13H19NO2/c1-2-3-5-8-13-9-6-4-7-10(13)11(15)14-12(13)16/h6,9-10H,2-5,7-8H2,1H3,(H,14,15,16)
InChIKeyPELPZQIFSHRBJU-UHFFFAOYSA-N
XLogP2.18
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,2,3,6-Tetrahydrophthalimide
CID 6808
cis-1,2,3,6-Tetrahydrophthalimide
CID 92888
4a,8a-Naphthalenedicarboximide, N-(3-(dimethylamino)propyl)-1,4,5,8-tetrahydro-
CID 27963
SD 217595
CID 10466690
5-Methyl-3a,4,7,7a-tetrahydro-1h-isoindole-1,3(2h)-dione
CID 280950
3a,4,5,7a-Tetrahydro-1H-isoindole-1,3(2H)-dione
CID 15277982
3-Methyltetrahydrophtalimide
CID 17801968
4-Methyltetrahydrophthalimide
CID 20071168
6-Butyl-3-azabicyclo[3.2.0]hept-6-ene-2,4-dione
CID 11550091
6-Methyl-cis-3a,4,5,6,8,9,10,10a-octahydrocyclohepta[f]isoindole-1,3,7(2H)-trione
CID 73330293
Methyl-4-azatricyclo[5,2,2,0 2,6]undec-8-ene-3,5-dione
CID 129825780
1,2,3,6-Tetrahydrophthalimide-3,3,4,5,6,6-d6
CID 45040504

Frequently Asked Questions

What is the IUPAC name of 7a-pentyl-4,5-dihydro-3aH-isoindole-1,3-dione?
The IUPAC name of 7a-pentyl-4,5-dihydro-3aH-isoindole-1,3-dione (CID 67806025) is 7a-pentyl-4,5-dihydro-3aH-isoindole-1,3-dione.
What is the SMILES notation for 7a-pentyl-4,5-dihydro-3aH-isoindole-1,3-dione?
The canonical SMILES for 7a-pentyl-4,5-dihydro-3aH-isoindole-1,3-dione is CCCCCC12C=CCCC1C(=O)NC2=O.
What is the InChIKey of 7a-pentyl-4,5-dihydro-3aH-isoindole-1,3-dione?
The InChIKey is PELPZQIFSHRBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-2-3-5-8-13-9-6-4-7-10(13)11(15)14-12(13)16/h6,9-10H,2-5,7-8H2,1H3,(H,14,15,16).
What are the key properties of 7a-pentyl-4,5-dihydro-3aH-isoindole-1,3-dione?
7a-pentyl-4,5-dihydro-3aH-isoindole-1,3-dione has a molecular weight of 221.30 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-pentyl-4,5-dihydro-3aH-isoindole-1,3-dione is sourced from PubChem (CID 67806025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).