2,3,3a,4,5,6-hexahydro-1H-isoindole

C8H13N — CID 53401231

IUPAC2,3,3a,4,5,6-hexahydro-1H-isoindole
SMILESC1=C2CNCC2CCC1
InChIInChI=1S/C8H13N/c1-2-4-8-6-9-5-7(8)3-1/h3,8-9H,1-2,4-6H2
InChIKeyMZPZAIVRISPTJQ-UHFFFAOYSA-N
MW123.20 g/mol
LogP1.32
Rot. Bonds

About 2,3,3a,4,5,6-hexahydro-1H-isoindole

2,3,3a,4,5,6-hexahydro-1H-isoindole (PubChem CID 53401231) has the molecular formula C8H13N and a molecular weight of 123.20 g/mol. Its IUPAC name is 2,3,3a,4,5,6-hexahydro-1H-isoindole.

Molecular Properties

Compound Name2,3,3a,4,5,6-hexahydro-1H-isoindole
PubChem CID53401231
Molecular FormulaC8H13N
Molecular Weight123.20 g/mol
Exact Mass123.10
IUPAC Name2,3,3a,4,5,6-hexahydro-1H-isoindole
SMILESC1=C2CNCC2CCC1
InChIInChI=1S/C8H13N/c1-2-4-8-6-9-5-7(8)3-1/h3,8-9H,1-2,4-6H2
InChIKeyMZPZAIVRISPTJQ-UHFFFAOYSA-N
XLogP1.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.20
LogP ≤ 51.32
H-Bond Donors ≤ 51
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 2,3,3a,4,5,6-hexahydro-1H-isoindole?
The IUPAC name of 2,3,3a,4,5,6-hexahydro-1H-isoindole (CID 53401231) is 2,3,3a,4,5,6-hexahydro-1H-isoindole.
What is the SMILES notation for 2,3,3a,4,5,6-hexahydro-1H-isoindole?
The canonical SMILES for 2,3,3a,4,5,6-hexahydro-1H-isoindole is C1=C2CNCC2CCC1.
What is the InChIKey of 2,3,3a,4,5,6-hexahydro-1H-isoindole?
The InChIKey is MZPZAIVRISPTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N/c1-2-4-8-6-9-5-7(8)3-1/h3,8-9H,1-2,4-6H2.
What are the key properties of 2,3,3a,4,5,6-hexahydro-1H-isoindole?
2,3,3a,4,5,6-hexahydro-1H-isoindole has a molecular weight of 123.20 g/mol, XLogP of 1.32, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6-hexahydro-1H-isoindole is sourced from PubChem (CID 53401231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).