3-methoxy-1H-isoindole

C9H9NO — CID 13248800

IUPAC3-methoxy-1H-isoindole
SMILESCOC1=NCc2ccccc21
InChIInChI=1S/C9H9NO/c1-11-9-8-5-3-2-4-7(8)6-10-9/h2-5H,6H2,1H3
InChIKeyCXQPGRDRNRBTQS-UHFFFAOYSA-N
MW147.18 g/mol
LogP1.59
Rot. Bonds

About 3-methoxy-1H-isoindole

3-methoxy-1H-isoindole (PubChem CID 13248800) has the molecular formula C9H9NO and a molecular weight of 147.18 g/mol. Its IUPAC name is 3-methoxy-1H-isoindole.

Molecular Properties

Compound Name3-methoxy-1H-isoindole
PubChem CID13248800
Molecular FormulaC9H9NO
Molecular Weight147.18 g/mol
Exact Mass147.07
IUPAC Name3-methoxy-1H-isoindole
SMILESCOC1=NCc2ccccc21
InChIInChI=1S/C9H9NO/c1-11-9-8-5-3-2-4-7(8)6-10-9/h2-5H,6H2,1H3
InChIKeyCXQPGRDRNRBTQS-UHFFFAOYSA-N
XLogP1.59
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-methoxy-1H-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 3-methoxy-1H-isoindole?
The IUPAC name of 3-methoxy-1H-isoindole (CID 13248800) is 3-methoxy-1H-isoindole.
What is the SMILES notation for 3-methoxy-1H-isoindole?
The canonical SMILES for 3-methoxy-1H-isoindole is COC1=NCc2ccccc21.
What is the InChIKey of 3-methoxy-1H-isoindole?
The InChIKey is CXQPGRDRNRBTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO/c1-11-9-8-5-3-2-4-7(8)6-10-9/h2-5H,6H2,1H3.
What are the key properties of 3-methoxy-1H-isoindole?
3-methoxy-1H-isoindole has a molecular weight of 147.18 g/mol, XLogP of 1.59, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1H-isoindole is sourced from PubChem (CID 13248800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).