4-[(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzoic acid

C20H12N2O6 — CID 2924867

IUPAC4-[(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)cc1
InChIInChI=1S/C20H12N2O6/c23-18-14-3-1-2-13-16(22(27)28)9-8-15(17(13)14)19(24)21(18)10-11-4-6-12(7-5-11)20(25)26/h1-9H,10H2,(H,25,26)
InChIKeyOHYGMNNVBHAASU-UHFFFAOYSA-N
MW376.32 g/mol
LogP3.24
Rot. Bonds4

About 4-[(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzoic acid

4-[(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzoic acid (PubChem CID 2924867) has the molecular formula C20H12N2O6 and a molecular weight of 376.32 g/mol. Its IUPAC name is 4-[(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzoic acid
PubChem CID2924867
Molecular FormulaC20H12N2O6
Molecular Weight376.32 g/mol
Exact Mass376.07
IUPAC Name4-[(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)cc1
InChIInChI=1S/C20H12N2O6/c23-18-14-3-1-2-13-16(22(27)28)9-8-15(17(13)14)19(24)21(18)10-11-4-6-12(7-5-11)20(25)26/h1-9H,10H2,(H,25,26)
InChIKeyOHYGMNNVBHAASU-UHFFFAOYSA-N
XLogP3.24
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 53.24
H-Bond Donors ≤ 51
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'}

Analyze 4-[(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzoic acid with MolForge

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Related Compounds

2-hydroxy-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 819865
2-(4-acetylphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 1078660
6-nitro-2-(6-oxoheptyl)benzo[de]isoquinoline-1,3-dione
CID 88592122
4-[(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzamide
CID 126607991
4-(2-butyl-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl)benzoic acid
CID 126001885
2-methoxy-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 59172799
tert-butyl 4-[(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzoate
CID 90179814
N-(4-iodophenyl)-2-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide
CID 139926035
N-hydroxy-4-[[6-(hydroxymethyl)-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]benzamide
CID 166501803
2-(2-hydroxyphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 898212
2-[(3-chloro-4-nitrophenyl)methyl]isoindole-1,3-dione
CID 67300541
2-[(2R)-butan-2-yl]-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 94831595

Frequently Asked Questions

What is the IUPAC name of 4-[(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzoic acid?
The IUPAC name of 4-[(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzoic acid (CID 2924867) is 4-[(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzoic acid is O=C(O)c1ccc(CN2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)cc1.
What is the InChIKey of 4-[(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzoic acid?
The InChIKey is OHYGMNNVBHAASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2O6/c23-18-14-3-1-2-13-16(22(27)28)9-8-15(17(13)14)19(24)21(18)10-11-4-6-12(7-5-11)20(25)26/h1-9H,10H2,(H,25,26).
What are the key properties of 4-[(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzoic acid?
4-[(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzoic acid has a molecular weight of 376.32 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzoic acid is sourced from PubChem (CID 2924867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).