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

C10H9NO2 — CID 67539330

IUPAC7a-ethenyl-3aH-isoindole-1,3-dione
SMILESC=CC12C=CC=CC1C(=O)NC2=O
InChIInChI=1S/C10H9NO2/c1-2-10-6-4-3-5-7(10)8(12)11-9(10)13/h2-7H,1H2,(H,11,12,13)
InChIKeyLRPWSBIBJLNBLC-UHFFFAOYSA-N
MW175.19 g/mol
LogP0.56
Rot. Bonds1

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

7a-ethenyl-3aH-isoindole-1,3-dione (PubChem CID 67539330) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is 7a-ethenyl-3aH-isoindole-1,3-dione.

Molecular Properties

Compound Name7a-ethenyl-3aH-isoindole-1,3-dione
PubChem CID67539330
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Name7a-ethenyl-3aH-isoindole-1,3-dione
SMILESC=CC12C=CC=CC1C(=O)NC2=O
InChIInChI=1S/C10H9NO2/c1-2-10-6-4-3-5-7(10)8(12)11-9(10)13/h2-7H,1H2,(H,11,12,13)
InChIKeyLRPWSBIBJLNBLC-UHFFFAOYSA-N
XLogP0.56
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7a-ethenyl-3aH-isoindole-1,3-dione?
The IUPAC name of 7a-ethenyl-3aH-isoindole-1,3-dione (CID 67539330) is 7a-ethenyl-3aH-isoindole-1,3-dione.
What is the SMILES notation for 7a-ethenyl-3aH-isoindole-1,3-dione?
The canonical SMILES for 7a-ethenyl-3aH-isoindole-1,3-dione is C=CC12C=CC=CC1C(=O)NC2=O.
What is the InChIKey of 7a-ethenyl-3aH-isoindole-1,3-dione?
The InChIKey is LRPWSBIBJLNBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2/c1-2-10-6-4-3-5-7(10)8(12)11-9(10)13/h2-7H,1H2,(H,11,12,13).
What are the key properties of 7a-ethenyl-3aH-isoindole-1,3-dione?
7a-ethenyl-3aH-isoindole-1,3-dione has a molecular weight of 175.19 g/mol, XLogP of 0.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-ethenyl-3aH-isoindole-1,3-dione is sourced from PubChem (CID 67539330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).