3aH-isoindole

C8H7N — CID 15345461

IUPAC3aH-isoindole
SMILESC1=CC2=CN=CC2C=C1
InChIInChI=1S/C8H7N/c1-2-4-8-6-9-5-7(8)3-1/h1-7H
InChIKeyCPSHTSVWKDPTNI-UHFFFAOYSA-N
MW117.15 g/mol
LogP1.70
Rot. Bonds

About 3aH-isoindole

3aH-isoindole (PubChem CID 15345461) has the molecular formula C8H7N and a molecular weight of 117.15 g/mol. Its IUPAC name is 3aH-isoindole.

Molecular Properties

Compound Name3aH-isoindole
PubChem CID15345461
Molecular FormulaC8H7N
Molecular Weight117.15 g/mol
Exact Mass117.06
IUPAC Name3aH-isoindole
SMILESC1=CC2=CN=CC2C=C1
InChIInChI=1S/C8H7N/c1-2-4-8-6-9-5-7(8)3-1/h1-7H
InChIKeyCPSHTSVWKDPTNI-UHFFFAOYSA-N
XLogP1.70
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.15
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3aH-isoindole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3aH-isoindole?
The IUPAC name of 3aH-isoindole (CID 15345461) is 3aH-isoindole.
What is the SMILES notation for 3aH-isoindole?
The canonical SMILES for 3aH-isoindole is C1=CC2=CN=CC2C=C1.
What is the InChIKey of 3aH-isoindole?
The InChIKey is CPSHTSVWKDPTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N/c1-2-4-8-6-9-5-7(8)3-1/h1-7H.
What are the key properties of 3aH-isoindole?
3aH-isoindole has a molecular weight of 117.15 g/mol, XLogP of 1.70, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3aH-isoindole is sourced from PubChem (CID 15345461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).