2-(4-acetylphenyl)-5,8-dinitrobenzo[de]isoquinoline-1,3-dione

C20H11N3O7 — CID 4668019

IUPAC2-(4-acetylphenyl)-5,8-dinitrobenzo[de]isoquinoline-1,3-dione
SMILESCC(=O)c1ccc(N2C(=O)c3cc([N+](=O)[O-])cc4cc([N+](=O)[O-])cc(c34)C2=O)cc1
InChIInChI=1S/C20H11N3O7/c1-10(24)11-2-4-13(5-3-11)21-19(25)16-8-14(22(27)28)6-12-7-15(23(29)30)9-17(18(12)16)20(21)26/h2-9H,1H3
InChIKeyFLHGSXUSPVLZGP-UHFFFAOYSA-N
MW405.32 g/mol
LogP3.66
Rot. Bonds4

About 2-(4-acetylphenyl)-5,8-dinitrobenzo[de]isoquinoline-1,3-dione

2-(4-acetylphenyl)-5,8-dinitrobenzo[de]isoquinoline-1,3-dione (PubChem CID 4668019) has the molecular formula C20H11N3O7 and a molecular weight of 405.32 g/mol. Its IUPAC name is 2-(4-acetylphenyl)-5,8-dinitrobenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(4-acetylphenyl)-5,8-dinitrobenzo[de]isoquinoline-1,3-dione
PubChem CID4668019
Molecular FormulaC20H11N3O7
Molecular Weight405.32 g/mol
Exact Mass405.06
IUPAC Name2-(4-acetylphenyl)-5,8-dinitrobenzo[de]isoquinoline-1,3-dione
SMILESCC(=O)c1ccc(N2C(=O)c3cc([N+](=O)[O-])cc4cc([N+](=O)[O-])cc(c34)C2=O)cc1
InChIInChI=1S/C20H11N3O7/c1-10(24)11-2-4-13(5-3-11)21-19(25)16-8-14(22(27)28)6-12-7-15(23(29)30)9-17(18(12)16)20(21)26/h2-9H,1H3
InChIKeyFLHGSXUSPVLZGP-UHFFFAOYSA-N
XLogP3.66
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.32
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

5-nitro-2-phenylbenzo[de]isoquinoline-1,3-dione
CID 871569
2-(4-acetylphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 1078660
4-bromo-N-(5,8-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzamide
CID 3440284
2-(5,8-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propanoic acid
CID 3604979
2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-nitrobenzo[de]isoquinoline-1,3-dione
CID 130471856
2-(2,4-dichlorophenyl)-5,8-dinitrobenzo[de]isoquinoline-1,3-dione
CID 4648631
3-(5,8-diamino-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-methylbenzoic acid;7,11-dinitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
CID 91310071
ethane;1-(4-nitrophenyl)ethanone
CID 172597016
5-nitro-2-[6-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-2-pyridinyl]benzo[de]isoquinoline-1,3-dione
CID 100820812
2-(4-acetylphenyl)-5-[2-(4-acetylphenyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 1365085
5-acetyl-2-(4-methoxyphenyl)isoindole-1,3-dione
CID 21024691
[2-[4-(cyclopenta-1,3-diene-1-carbonyloxy)phenyl]-1,3-dioxobenzo[de]isoquinolin-5-yl] 4-nitrobenzoate
CID 89262684

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylphenyl)-5,8-dinitrobenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-(4-acetylphenyl)-5,8-dinitrobenzo[de]isoquinoline-1,3-dione (CID 4668019) is 2-(4-acetylphenyl)-5,8-dinitrobenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-(4-acetylphenyl)-5,8-dinitrobenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-(4-acetylphenyl)-5,8-dinitrobenzo[de]isoquinoline-1,3-dione is CC(=O)c1ccc(N2C(=O)c3cc([N+](=O)[O-])cc4cc([N+](=O)[O-])cc(c34)C2=O)cc1.
What is the InChIKey of 2-(4-acetylphenyl)-5,8-dinitrobenzo[de]isoquinoline-1,3-dione?
The InChIKey is FLHGSXUSPVLZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11N3O7/c1-10(24)11-2-4-13(5-3-11)21-19(25)16-8-14(22(27)28)6-12-7-15(23(29)30)9-17(18(12)16)20(21)26/h2-9H,1H3.
What are the key properties of 2-(4-acetylphenyl)-5,8-dinitrobenzo[de]isoquinoline-1,3-dione?
2-(4-acetylphenyl)-5,8-dinitrobenzo[de]isoquinoline-1,3-dione has a molecular weight of 405.32 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylphenyl)-5,8-dinitrobenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 4668019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).