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

C18H12N2O2 — CID 68917144

IUPAC4-(2-aminophenyl)benzo[de]isoquinoline-1,3-dione
SMILESNc1ccccc1-c1ccc2cccc3c2c1C(=O)NC3=O
InChIInChI=1S/C18H12N2O2/c19-14-7-2-1-5-11(14)12-9-8-10-4-3-6-13-15(10)16(12)18(22)20-17(13)21/h1-9H,19H2,(H,20,21,22)
InChIKeyYJBIEHFYIXPSKZ-UHFFFAOYSA-N
MW288.31 g/mol
LogP2.97
Rot. Bonds1

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

4-(2-aminophenyl)benzo[de]isoquinoline-1,3-dione (PubChem CID 68917144) has the molecular formula C18H12N2O2 and a molecular weight of 288.31 g/mol. Its IUPAC name is 4-(2-aminophenyl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name4-(2-aminophenyl)benzo[de]isoquinoline-1,3-dione
PubChem CID68917144
Molecular FormulaC18H12N2O2
Molecular Weight288.31 g/mol
Exact Mass288.09
IUPAC Name4-(2-aminophenyl)benzo[de]isoquinoline-1,3-dione
SMILESNc1ccccc1-c1ccc2cccc3c2c1C(=O)NC3=O
InChIInChI=1S/C18H12N2O2/c19-14-7-2-1-5-11(14)12-9-8-10-4-3-6-13-15(10)16(12)18(22)20-17(13)21/h1-9H,19H2,(H,20,21,22)
InChIKeyYJBIEHFYIXPSKZ-UHFFFAOYSA-N
XLogP2.97
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminophenyl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 4-(2-aminophenyl)benzo[de]isoquinoline-1,3-dione (CID 68917144) is 4-(2-aminophenyl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 4-(2-aminophenyl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 4-(2-aminophenyl)benzo[de]isoquinoline-1,3-dione is Nc1ccccc1-c1ccc2cccc3c2c1C(=O)NC3=O.
What is the InChIKey of 4-(2-aminophenyl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is YJBIEHFYIXPSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O2/c19-14-7-2-1-5-11(14)12-9-8-10-4-3-6-13-15(10)16(12)18(22)20-17(13)21/h1-9H,19H2,(H,20,21,22).
What are the key properties of 4-(2-aminophenyl)benzo[de]isoquinoline-1,3-dione?
4-(2-aminophenyl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 288.31 g/mol, XLogP of 2.97, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminophenyl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 68917144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).