6-amino-2-(4-chlorophenyl)benzo[de]isoquinoline-1,3-dione

C18H11ClN2O2 — CID 87393683

IUPAC6-amino-2-(4-chlorophenyl)benzo[de]isoquinoline-1,3-dione
SMILESNc1ccc2c3c(cccc13)C(=O)N(c1ccc(Cl)cc1)C2=O
InChIInChI=1S/C18H11ClN2O2/c19-10-4-6-11(7-5-10)21-17(22)13-3-1-2-12-15(20)9-8-14(16(12)13)18(21)23/h1-9H,20H2
InChIKeyYFXJZQNNNGLGHV-UHFFFAOYSA-N
MW322.75 g/mol
LogP3.88
Rot. Bonds1

About 6-amino-2-(4-chlorophenyl)benzo[de]isoquinoline-1,3-dione

6-amino-2-(4-chlorophenyl)benzo[de]isoquinoline-1,3-dione (PubChem CID 87393683) has the molecular formula C18H11ClN2O2 and a molecular weight of 322.75 g/mol. Its IUPAC name is 6-amino-2-(4-chlorophenyl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-amino-2-(4-chlorophenyl)benzo[de]isoquinoline-1,3-dione
PubChem CID87393683
Molecular FormulaC18H11ClN2O2
Molecular Weight322.75 g/mol
Exact Mass322.05
IUPAC Name6-amino-2-(4-chlorophenyl)benzo[de]isoquinoline-1,3-dione
SMILESNc1ccc2c3c(cccc13)C(=O)N(c1ccc(Cl)cc1)C2=O
InChIInChI=1S/C18H11ClN2O2/c19-10-4-6-11(7-5-10)21-17(22)13-3-1-2-12-15(20)9-8-14(16(12)13)18(21)23/h1-9H,20H2
InChIKeyYFXJZQNNNGLGHV-UHFFFAOYSA-N
XLogP3.88
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.75
LogP ≤ 53.88
H-Bond Donors ≤ 51
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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Related Compounds

6-amino-2-[4-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]benzo[de]isoquinoline-1,3-dione
CID 3588198
6-amino-2-cyclohexylbenzo[de]isoquinoline-1,3-dione
CID 18400496
2-(4-aminophenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 2396436
3-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-chlorobenzoic acid;ethane
CID 143425633
6-amino-2-piperidin-4-ylbenzo[de]isoquinoline-1,3-dione
CID 19769415
6-[4-(1,3-dioxo-2-phenylbenzo[de]isoquinolin-6-yl)naphthalen-1-yl]-2-phenylbenzo[de]isoquinoline-1,3-dione;6-[4-(1,3-dioxo-2-phenylbenzo[de]isoquinolin-6-yl)phenyl]-2-phenylbenzo[de]isoquinoline-1,3-dione
CID 158544126
6-methyl-2-phenylbenzo[de]isoquinoline-1,3-dione
CID 59514413
2-(3,4-diaminophenyl)-6-[4-(N-phenylanilino)phenyl]benzo[de]isoquinoline-1,3-dione
CID 170899501
2-(4-carboxyphenyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid
CID 1102906
6-(2-aminoethylamino)-2-phenylbenzo[de]isoquinoline-1,3-dione
CID 11566147
4-[(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzamide
CID 126607991
4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)benzonitrile
CID 102171225

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(4-chlorophenyl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-amino-2-(4-chlorophenyl)benzo[de]isoquinoline-1,3-dione (CID 87393683) is 6-amino-2-(4-chlorophenyl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-amino-2-(4-chlorophenyl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-amino-2-(4-chlorophenyl)benzo[de]isoquinoline-1,3-dione is Nc1ccc2c3c(cccc13)C(=O)N(c1ccc(Cl)cc1)C2=O.
What is the InChIKey of 6-amino-2-(4-chlorophenyl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is YFXJZQNNNGLGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClN2O2/c19-10-4-6-11(7-5-10)21-17(22)13-3-1-2-12-15(20)9-8-14(16(12)13)18(21)23/h1-9H,20H2.
What are the key properties of 6-amino-2-(4-chlorophenyl)benzo[de]isoquinoline-1,3-dione?
6-amino-2-(4-chlorophenyl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 322.75 g/mol, XLogP of 3.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(4-chlorophenyl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 87393683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).