2,3,3a,9a-tetrahydro-1H-benzo[f]isoindole

C12H13N — CID 121473949

IUPAC2,3,3a,9a-tetrahydro-1H-benzo[f]isoindole
SMILESC1=c2ccccc2=CC2CNCC12
InChIInChI=1S/C12H13N/c1-2-4-10-6-12-8-13-7-11(12)5-9(10)3-1/h1-6,11-13H,7-8H2
InChIKeyWNMVRIMUERYOSK-UHFFFAOYSA-N
MW171.24 g/mol
LogP0.10
Rot. Bonds

About 2,3,3a,9a-tetrahydro-1H-benzo[f]isoindole

2,3,3a,9a-tetrahydro-1H-benzo[f]isoindole (PubChem CID 121473949) has the molecular formula C12H13N and a molecular weight of 171.24 g/mol. Its IUPAC name is 2,3,3a,9a-tetrahydro-1H-benzo[f]isoindole.

Molecular Properties

Compound Name2,3,3a,9a-tetrahydro-1H-benzo[f]isoindole
PubChem CID121473949
Molecular FormulaC12H13N
Molecular Weight171.24 g/mol
Exact Mass171.10
IUPAC Name2,3,3a,9a-tetrahydro-1H-benzo[f]isoindole
SMILESC1=c2ccccc2=CC2CNCC12
InChIInChI=1S/C12H13N/c1-2-4-10-6-12-8-13-7-11(12)5-9(10)3-1/h1-6,11-13H,7-8H2
InChIKeyWNMVRIMUERYOSK-UHFFFAOYSA-N
XLogP0.10
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,9a-tetrahydro-1H-benzo[f]isoindole?
The IUPAC name of 2,3,3a,9a-tetrahydro-1H-benzo[f]isoindole (CID 121473949) is 2,3,3a,9a-tetrahydro-1H-benzo[f]isoindole.
What is the SMILES notation for 2,3,3a,9a-tetrahydro-1H-benzo[f]isoindole?
The canonical SMILES for 2,3,3a,9a-tetrahydro-1H-benzo[f]isoindole is C1=c2ccccc2=CC2CNCC12.
What is the InChIKey of 2,3,3a,9a-tetrahydro-1H-benzo[f]isoindole?
The InChIKey is WNMVRIMUERYOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N/c1-2-4-10-6-12-8-13-7-11(12)5-9(10)3-1/h1-6,11-13H,7-8H2.
What are the key properties of 2,3,3a,9a-tetrahydro-1H-benzo[f]isoindole?
2,3,3a,9a-tetrahydro-1H-benzo[f]isoindole has a molecular weight of 171.24 g/mol, XLogP of 0.10, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,9a-tetrahydro-1H-benzo[f]isoindole is sourced from PubChem (CID 121473949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).