2,3,4a,8a,9,9a-hexahydro-1H-benzo[f]isoindole

C12H15N — CID 54098426

IUPAC2,3,4a,8a,9,9a-hexahydro-1H-benzo[f]isoindole
SMILESC1=CC2C=C3CNCC3CC2C=C1
InChIInChI=1S/C12H15N/c1-2-4-10-6-12-8-13-7-11(12)5-9(10)3-1/h1-5,9-10,12-13H,6-8H2
InChIKeyMYURASPFERRJRF-UHFFFAOYSA-N
MW173.26 g/mol
LogP1.89
Rot. Bonds

About 2,3,4a,8a,9,9a-hexahydro-1H-benzo[f]isoindole

2,3,4a,8a,9,9a-hexahydro-1H-benzo[f]isoindole (PubChem CID 54098426) has the molecular formula C12H15N and a molecular weight of 173.26 g/mol. Its IUPAC name is 2,3,4a,8a,9,9a-hexahydro-1H-benzo[f]isoindole.

Molecular Properties

Compound Name2,3,4a,8a,9,9a-hexahydro-1H-benzo[f]isoindole
PubChem CID54098426
Molecular FormulaC12H15N
Molecular Weight173.26 g/mol
Exact Mass173.12
IUPAC Name2,3,4a,8a,9,9a-hexahydro-1H-benzo[f]isoindole
SMILESC1=CC2C=C3CNCC3CC2C=C1
InChIInChI=1S/C12H15N/c1-2-4-10-6-12-8-13-7-11(12)5-9(10)3-1/h1-5,9-10,12-13H,6-8H2
InChIKeyMYURASPFERRJRF-UHFFFAOYSA-N
XLogP1.89
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 51.89
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 2,3,4a,8a,9,9a-hexahydro-1H-benzo[f]isoindole?
The IUPAC name of 2,3,4a,8a,9,9a-hexahydro-1H-benzo[f]isoindole (CID 54098426) is 2,3,4a,8a,9,9a-hexahydro-1H-benzo[f]isoindole.
What is the SMILES notation for 2,3,4a,8a,9,9a-hexahydro-1H-benzo[f]isoindole?
The canonical SMILES for 2,3,4a,8a,9,9a-hexahydro-1H-benzo[f]isoindole is C1=CC2C=C3CNCC3CC2C=C1.
What is the InChIKey of 2,3,4a,8a,9,9a-hexahydro-1H-benzo[f]isoindole?
The InChIKey is MYURASPFERRJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N/c1-2-4-10-6-12-8-13-7-11(12)5-9(10)3-1/h1-5,9-10,12-13H,6-8H2.
What are the key properties of 2,3,4a,8a,9,9a-hexahydro-1H-benzo[f]isoindole?
2,3,4a,8a,9,9a-hexahydro-1H-benzo[f]isoindole has a molecular weight of 173.26 g/mol, XLogP of 1.89, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4a,8a,9,9a-hexahydro-1H-benzo[f]isoindole is sourced from PubChem (CID 54098426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).