2-(4-chloroanilino)benzo[de]isoquinoline-1,3-dione

C18H11ClN2O2 — CID 21237192

IUPAC2-(4-chloroanilino)benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3cccc(c23)C(=O)N1Nc1ccc(Cl)cc1
InChIInChI=1S/C18H11ClN2O2/c19-12-7-9-13(10-8-12)20-21-17(22)14-5-1-3-11-4-2-6-15(16(11)14)18(21)23/h1-10,20H
InChIKeyFYJNCYFUVTWTLT-UHFFFAOYSA-N
MW322.75 g/mol
LogP4.12
Rot. Bonds2

About 2-(4-chloroanilino)benzo[de]isoquinoline-1,3-dione

2-(4-chloroanilino)benzo[de]isoquinoline-1,3-dione (PubChem CID 21237192) has the molecular formula C18H11ClN2O2 and a molecular weight of 322.75 g/mol. Its IUPAC name is 2-(4-chloroanilino)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(4-chloroanilino)benzo[de]isoquinoline-1,3-dione
PubChem CID21237192
Molecular FormulaC18H11ClN2O2
Molecular Weight322.75 g/mol
Exact Mass322.05
IUPAC Name2-(4-chloroanilino)benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3cccc(c23)C(=O)N1Nc1ccc(Cl)cc1
InChIInChI=1S/C18H11ClN2O2/c19-12-7-9-13(10-8-12)20-21-17(22)14-5-1-3-11-4-2-6-15(16(11)14)18(21)23/h1-10,20H
InChIKeyFYJNCYFUVTWTLT-UHFFFAOYSA-N
XLogP4.12
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.75
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloroanilino)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-(4-chloroanilino)benzo[de]isoquinoline-1,3-dione (CID 21237192) is 2-(4-chloroanilino)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-(4-chloroanilino)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-(4-chloroanilino)benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3cccc(c23)C(=O)N1Nc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chloroanilino)benzo[de]isoquinoline-1,3-dione?
The InChIKey is FYJNCYFUVTWTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClN2O2/c19-12-7-9-13(10-8-12)20-21-17(22)14-5-1-3-11-4-2-6-15(16(11)14)18(21)23/h1-10,20H.
What are the key properties of 2-(4-chloroanilino)benzo[de]isoquinoline-1,3-dione?
2-(4-chloroanilino)benzo[de]isoquinoline-1,3-dione has a molecular weight of 322.75 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloroanilino)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 21237192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).