4,7-dihydro-2H-isoindole

C8H9N — CID 16753087

IUPAC4,7-dihydro-2H-isoindole
SMILESC1=CCc2c[nH]cc2C1
InChIInChI=1S/C8H9N/c1-2-4-8-6-9-5-7(8)3-1/h1-2,5-6,9H,3-4H2
InChIKeyDTLYTLITBQNWIL-UHFFFAOYSA-N
MW119.17 g/mol
LogP1.67
Rot. Bonds

About 4,7-dihydro-2H-isoindole

4,7-dihydro-2H-isoindole (PubChem CID 16753087) has the molecular formula C8H9N and a molecular weight of 119.17 g/mol. Its IUPAC name is 4,7-dihydro-2H-isoindole.

Molecular Properties

Compound Name4,7-dihydro-2H-isoindole
PubChem CID16753087
Molecular FormulaC8H9N
Molecular Weight119.17 g/mol
Exact Mass119.07
IUPAC Name4,7-dihydro-2H-isoindole
SMILESC1=CCc2c[nH]cc2C1
InChIInChI=1S/C8H9N/c1-2-4-8-6-9-5-7(8)3-1/h1-2,5-6,9H,3-4H2
InChIKeyDTLYTLITBQNWIL-UHFFFAOYSA-N
XLogP1.67
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.17
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,7-dihydro-2H-isoindole?
The IUPAC name of 4,7-dihydro-2H-isoindole (CID 16753087) is 4,7-dihydro-2H-isoindole.
What is the SMILES notation for 4,7-dihydro-2H-isoindole?
The canonical SMILES for 4,7-dihydro-2H-isoindole is C1=CCc2c[nH]cc2C1.
What is the InChIKey of 4,7-dihydro-2H-isoindole?
The InChIKey is DTLYTLITBQNWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N/c1-2-4-8-6-9-5-7(8)3-1/h1-2,5-6,9H,3-4H2.
What are the key properties of 4,7-dihydro-2H-isoindole?
4,7-dihydro-2H-isoindole has a molecular weight of 119.17 g/mol, XLogP of 1.67, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dihydro-2H-isoindole is sourced from PubChem (CID 16753087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).