2-pent-3-ynyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C13H15NO2 — CID 104743765

IUPAC2-pent-3-ynyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC#CCCN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C13H15NO2/c1-2-3-6-9-14-12(15)10-7-4-5-8-11(10)13(14)16/h4-5,10-11H,6-9H2,1H3
InChIKeyVPXWFIAWZNAOEM-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.35
Rot. Bonds2

About 2-pent-3-ynyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-pent-3-ynyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 104743765) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 2-pent-3-ynyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-pent-3-ynyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID104743765
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name2-pent-3-ynyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC#CCCN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C13H15NO2/c1-2-3-6-9-14-12(15)10-7-4-5-8-11(10)13(14)16/h4-5,10-11H,6-9H2,1H3
InChIKeyVPXWFIAWZNAOEM-UHFFFAOYSA-N
XLogP1.35
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-pent-3-ynyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-pent-3-ynyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 104743765) is 2-pent-3-ynyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-pent-3-ynyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-pent-3-ynyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC#CCCN1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of 2-pent-3-ynyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is VPXWFIAWZNAOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-2-3-6-9-14-12(15)10-7-4-5-8-11(10)13(14)16/h4-5,10-11H,6-9H2,1H3.
What are the key properties of 2-pent-3-ynyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-pent-3-ynyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 217.27 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pent-3-ynyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 104743765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).