3a,6-dihydro-1H-isoindole

C8H9N — CID 57205268

IUPAC3a,6-dihydro-1H-isoindole
SMILESC1=CC2C=NCC2=CC1
InChIInChI=1S/C8H9N/c1-2-4-8-6-9-5-7(8)3-1/h1,3-5,7H,2,6H2
InChIKeyBHYHCQFMLQKQDE-UHFFFAOYSA-N
MW119.17 g/mol
LogP1.57
Rot. Bonds

About 3a,6-dihydro-1H-isoindole

3a,6-dihydro-1H-isoindole (PubChem CID 57205268) has the molecular formula C8H9N and a molecular weight of 119.17 g/mol. Its IUPAC name is 3a,6-dihydro-1H-isoindole.

Molecular Properties

Compound Name3a,6-dihydro-1H-isoindole
PubChem CID57205268
Molecular FormulaC8H9N
Molecular Weight119.17 g/mol
Exact Mass119.07
IUPAC Name3a,6-dihydro-1H-isoindole
SMILESC1=CC2C=NCC2=CC1
InChIInChI=1S/C8H9N/c1-2-4-8-6-9-5-7(8)3-1/h1,3-5,7H,2,6H2
InChIKeyBHYHCQFMLQKQDE-UHFFFAOYSA-N
XLogP1.57
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.17
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3a,6-dihydro-1H-isoindole?
The IUPAC name of 3a,6-dihydro-1H-isoindole (CID 57205268) is 3a,6-dihydro-1H-isoindole.
What is the SMILES notation for 3a,6-dihydro-1H-isoindole?
The canonical SMILES for 3a,6-dihydro-1H-isoindole is C1=CC2C=NCC2=CC1.
What is the InChIKey of 3a,6-dihydro-1H-isoindole?
The InChIKey is BHYHCQFMLQKQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N/c1-2-4-8-6-9-5-7(8)3-1/h1,3-5,7H,2,6H2.
What are the key properties of 3a,6-dihydro-1H-isoindole?
3a,6-dihydro-1H-isoindole has a molecular weight of 119.17 g/mol, XLogP of 1.57, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,6-dihydro-1H-isoindole is sourced from PubChem (CID 57205268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).