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

C26H15N3O7 — CID 3304388

IUPAC2-[[3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoyl]amino]benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)c1cccc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)c1
InChIInChI=1S/C26H15N3O7/c30-23(27-20-10-2-1-7-16(20)26(33)34)14-5-3-6-15(13-14)28-24(31)18-9-4-8-17-21(29(35)36)12-11-19(22(17)18)25(28)32/h1-13H,(H,27,30)(H,33,34)
InChIKeyMMUPKDGBDSMILM-UHFFFAOYSA-N
MW481.42 g/mol
LogP4.50
Rot. Bonds5

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

2-[[3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoyl]amino]benzoic acid (PubChem CID 3304388) has the molecular formula C26H15N3O7 and a molecular weight of 481.42 g/mol. Its IUPAC name is 2-[[3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoyl]amino]benzoic acid
PubChem CID3304388
Molecular FormulaC26H15N3O7
Molecular Weight481.42 g/mol
Exact Mass481.09
IUPAC Name2-[[3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoyl]amino]benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)c1cccc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)c1
InChIInChI=1S/C26H15N3O7/c30-23(27-20-10-2-1-7-16(20)26(33)34)14-5-3-6-15(13-14)28-24(31)18-9-4-8-17-21(29(35)36)12-11-19(22(17)18)25(28)32/h1-13H,(H,27,30)(H,33,34)
InChIKeyMMUPKDGBDSMILM-UHFFFAOYSA-N
XLogP4.50
TPSA146.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.42
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-chloro-2-[[3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoyl]amino]benzoate
CID 4136589
3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-nitrophenyl)benzamide
CID 132829061
2-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]amino]benzamide
CID 19177394
2-(4-acetylphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 1078660
2-[(3-hydroxy-4-nitrobenzoyl)amino]benzoic acid
CID 165346961
2-(3,4-dichlorophenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 86279524
6-nitro-1-phenylbenzo[cd]indol-2-one
CID 2841208
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-(4-aminophenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 2396436
2-(2-hydroxyphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 898212
2-[3-(3,4-dimethylphenoxy)phenyl]-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 17297086

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoyl]amino]benzoic acid?
The IUPAC name of 2-[[3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoyl]amino]benzoic acid (CID 3304388) is 2-[[3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoyl]amino]benzoic acid?
The canonical SMILES for 2-[[3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoyl]amino]benzoic acid is O=C(Nc1ccccc1C(=O)O)c1cccc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)c1.
What is the InChIKey of 2-[[3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoyl]amino]benzoic acid?
The InChIKey is MMUPKDGBDSMILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15N3O7/c30-23(27-20-10-2-1-7-16(20)26(33)34)14-5-3-6-15(13-14)28-24(31)18-9-4-8-17-21(29(35)36)12-11-19(22(17)18)25(28)32/h1-13H,(H,27,30)(H,33,34).
What are the key properties of 2-[[3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoyl]amino]benzoic acid?
2-[[3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoyl]amino]benzoic acid has a molecular weight of 481.42 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoyl]amino]benzoic acid is sourced from PubChem (CID 3304388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).