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

C12H17NO2 — CID 67792280

IUPAC7a-butyl-4,5-dihydro-3aH-isoindole-1,3-dione
SMILESCCCCC12C=CCCC1C(=O)NC2=O
InChIInChI=1S/C12H17NO2/c1-2-3-7-12-8-5-4-6-9(12)10(14)13-11(12)15/h5,8-9H,2-4,6-7H2,1H3,(H,13,14,15)
InChIKeyOFXZZZAHUCXWCY-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.79
Rot. Bonds3

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

7a-butyl-4,5-dihydro-3aH-isoindole-1,3-dione (PubChem CID 67792280) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 7a-butyl-4,5-dihydro-3aH-isoindole-1,3-dione.

Molecular Properties

Compound Name7a-butyl-4,5-dihydro-3aH-isoindole-1,3-dione
PubChem CID67792280
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name7a-butyl-4,5-dihydro-3aH-isoindole-1,3-dione
SMILESCCCCC12C=CCCC1C(=O)NC2=O
InChIInChI=1S/C12H17NO2/c1-2-3-7-12-8-5-4-6-9(12)10(14)13-11(12)15/h5,8-9H,2-4,6-7H2,1H3,(H,13,14,15)
InChIKeyOFXZZZAHUCXWCY-UHFFFAOYSA-N
XLogP1.79
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.79
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-butyl-4,5-dihydro-3aH-isoindole-1,3-dione?
The IUPAC name of 7a-butyl-4,5-dihydro-3aH-isoindole-1,3-dione (CID 67792280) is 7a-butyl-4,5-dihydro-3aH-isoindole-1,3-dione.
What is the SMILES notation for 7a-butyl-4,5-dihydro-3aH-isoindole-1,3-dione?
The canonical SMILES for 7a-butyl-4,5-dihydro-3aH-isoindole-1,3-dione is CCCCC12C=CCCC1C(=O)NC2=O.
What is the InChIKey of 7a-butyl-4,5-dihydro-3aH-isoindole-1,3-dione?
The InChIKey is OFXZZZAHUCXWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-2-3-7-12-8-5-4-6-9(12)10(14)13-11(12)15/h5,8-9H,2-4,6-7H2,1H3,(H,13,14,15).
What are the key properties of 7a-butyl-4,5-dihydro-3aH-isoindole-1,3-dione?
7a-butyl-4,5-dihydro-3aH-isoindole-1,3-dione has a molecular weight of 207.27 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-butyl-4,5-dihydro-3aH-isoindole-1,3-dione is sourced from PubChem (CID 67792280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).