2-(4-acetylphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione

C20H12N2O5 — CID 1078660

IUPAC2-(4-acetylphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
SMILESCC(=O)c1ccc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)cc1
InChIInChI=1S/C20H12N2O5/c1-11(23)12-5-7-13(8-6-12)21-19(24)15-4-2-3-14-17(22(26)27)10-9-16(18(14)15)20(21)25/h2-10H,1H3
InChIKeyVHFSQYRZLVTBTF-UHFFFAOYSA-N
MW360.33 g/mol
LogP3.75
Rot. Bonds3

About 2-(4-acetylphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione

2-(4-acetylphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione (PubChem CID 1078660) has the molecular formula C20H12N2O5 and a molecular weight of 360.33 g/mol. Its IUPAC name is 2-(4-acetylphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(4-acetylphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
PubChem CID1078660
Molecular FormulaC20H12N2O5
Molecular Weight360.33 g/mol
Exact Mass360.07
IUPAC Name2-(4-acetylphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
SMILESCC(=O)c1ccc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)cc1
InChIInChI=1S/C20H12N2O5/c1-11(23)12-5-7-13(8-6-12)21-19(24)15-4-2-3-14-17(22(26)27)10-9-16(18(14)15)20(21)25/h2-10H,1H3
InChIKeyVHFSQYRZLVTBTF-UHFFFAOYSA-N
XLogP3.75
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.33
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-(4-aminophenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 2396436
N-(2-methylpropyl)-4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzamide
CID 17171664
2-hydroxy-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 819865
2-(3,4-dichlorophenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 86279524
2-(2-hydroxyphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 898212
4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)benzamide
CID 17362708
2-methoxy-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 59172799
6-nitro-1-phenylbenzo[cd]indol-2-one
CID 2841208
3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-nitrophenyl)benzamide
CID 132829061
4-[(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzoic acid
CID 2924867
6-nitro-2-(6-oxoheptyl)benzo[de]isoquinoline-1,3-dione
CID 88592122
2-(4-acetylphenyl)-5,8-dinitrobenzo[de]isoquinoline-1,3-dione
CID 4668019

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-(4-acetylphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione (CID 1078660) is 2-(4-acetylphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-(4-acetylphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-(4-acetylphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione is CC(=O)c1ccc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)cc1.
What is the InChIKey of 2-(4-acetylphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione?
The InChIKey is VHFSQYRZLVTBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2O5/c1-11(23)12-5-7-13(8-6-12)21-19(24)15-4-2-3-14-17(22(26)27)10-9-16(18(14)15)20(21)25/h2-10H,1H3.
What are the key properties of 2-(4-acetylphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione?
2-(4-acetylphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione has a molecular weight of 360.33 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 1078660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).