6-(3-chloro-4-methylanilino)benzo[de]isoquinoline-1,3-dione

C19H13ClN2O2 — CID 56688109

IUPAC6-(3-chloro-4-methylanilino)benzo[de]isoquinoline-1,3-dione
SMILESCc1ccc(Nc2ccc3c4c(cccc24)C(=O)NC3=O)cc1Cl
InChIInChI=1S/C19H13ClN2O2/c1-10-5-6-11(9-15(10)20)21-16-8-7-14-17-12(16)3-2-4-13(17)18(23)22-19(14)24/h2-9,21H,1H3,(H,22,23,24)
InChIKeyUIMJNQIBBJRRSG-UHFFFAOYSA-N
MW336.78 g/mol
LogP4.43
Rot. Bonds2

About 6-(3-chloro-4-methylanilino)benzo[de]isoquinoline-1,3-dione

6-(3-chloro-4-methylanilino)benzo[de]isoquinoline-1,3-dione (PubChem CID 56688109) has the molecular formula C19H13ClN2O2 and a molecular weight of 336.78 g/mol. Its IUPAC name is 6-(3-chloro-4-methylanilino)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-(3-chloro-4-methylanilino)benzo[de]isoquinoline-1,3-dione
PubChem CID56688109
Molecular FormulaC19H13ClN2O2
Molecular Weight336.78 g/mol
Exact Mass336.07
IUPAC Name6-(3-chloro-4-methylanilino)benzo[de]isoquinoline-1,3-dione
SMILESCc1ccc(Nc2ccc3c4c(cccc24)C(=O)NC3=O)cc1Cl
InChIInChI=1S/C19H13ClN2O2/c1-10-5-6-11(9-15(10)20)21-16-8-7-14-17-12(16)3-2-4-13(17)18(23)22-19(14)24/h2-9,21H,1H3,(H,22,23,24)
InChIKeyUIMJNQIBBJRRSG-UHFFFAOYSA-N
XLogP4.43
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-(3-chloro-4-methylanilino)benzo[de]isoquinoline-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 6-(3-chloro-4-methylanilino)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-(3-chloro-4-methylanilino)benzo[de]isoquinoline-1,3-dione (CID 56688109) is 6-(3-chloro-4-methylanilino)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-(3-chloro-4-methylanilino)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-(3-chloro-4-methylanilino)benzo[de]isoquinoline-1,3-dione is Cc1ccc(Nc2ccc3c4c(cccc24)C(=O)NC3=O)cc1Cl.
What is the InChIKey of 6-(3-chloro-4-methylanilino)benzo[de]isoquinoline-1,3-dione?
The InChIKey is UIMJNQIBBJRRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN2O2/c1-10-5-6-11(9-15(10)20)21-16-8-7-14-17-12(16)3-2-4-13(17)18(23)22-19(14)24/h2-9,21H,1H3,(H,22,23,24).
What are the key properties of 6-(3-chloro-4-methylanilino)benzo[de]isoquinoline-1,3-dione?
6-(3-chloro-4-methylanilino)benzo[de]isoquinoline-1,3-dione has a molecular weight of 336.78 g/mol, XLogP of 4.43, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-4-methylanilino)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 56688109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).