5-chloro-2-quinolin-8-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C17H13ClN2O2 — CID 2870983

IUPAC5-chloro-2-quinolin-8-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=C(Cl)CC2C(=O)N1c1cccc2cccnc12
InChIInChI=1S/C17H13ClN2O2/c18-11-6-7-12-13(9-11)17(22)20(16(12)21)14-5-1-3-10-4-2-8-19-15(10)14/h1-6,8,12-13H,7,9H2
InChIKeyIDWJQNGTVQEZTA-UHFFFAOYSA-N
MW312.76 g/mol
LogP3.26
Rot. Bonds1

About 5-chloro-2-quinolin-8-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

5-chloro-2-quinolin-8-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 2870983) has the molecular formula C17H13ClN2O2 and a molecular weight of 312.76 g/mol. Its IUPAC name is 5-chloro-2-quinolin-8-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name5-chloro-2-quinolin-8-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID2870983
Molecular FormulaC17H13ClN2O2
Molecular Weight312.76 g/mol
Exact Mass312.07
IUPAC Name5-chloro-2-quinolin-8-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=C(Cl)CC2C(=O)N1c1cccc2cccnc12
InChIInChI=1S/C17H13ClN2O2/c18-11-6-7-12-13(9-11)17(22)20(16(12)21)14-5-1-3-10-4-2-8-19-15(10)14/h1-6,8,12-13H,7,9H2
InChIKeyIDWJQNGTVQEZTA-UHFFFAOYSA-N
XLogP3.26
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 5-chloro-2-quinolin-8-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione 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 5-chloro-2-quinolin-8-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 5-chloro-2-quinolin-8-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 2870983) is 5-chloro-2-quinolin-8-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 5-chloro-2-quinolin-8-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 5-chloro-2-quinolin-8-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1C2CC=C(Cl)CC2C(=O)N1c1cccc2cccnc12.
What is the InChIKey of 5-chloro-2-quinolin-8-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is IDWJQNGTVQEZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O2/c18-11-6-7-12-13(9-11)17(22)20(16(12)21)14-5-1-3-10-4-2-8-19-15(10)14/h1-6,8,12-13H,7,9H2.
What are the key properties of 5-chloro-2-quinolin-8-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
5-chloro-2-quinolin-8-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 312.76 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-quinolin-8-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 2870983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).