3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-nitrophenyl)benzamide

C25H14N4O7 — CID 132829061

IUPAC3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-nitrophenyl)benzamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)c1cccc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)c1
InChIInChI=1S/C25H14N4O7/c30-23(26-15-7-9-16(10-8-15)28(33)34)14-3-1-4-17(13-14)27-24(31)19-6-2-5-18-21(29(35)36)12-11-20(22(18)19)25(27)32/h1-13H,(H,26,30)
InChIKeyNNHSHXOXNUIHKS-UHFFFAOYSA-N
MW482.41 g/mol
LogP4.71
Rot. Bonds5

About 3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-nitrophenyl)benzamide

3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-nitrophenyl)benzamide (PubChem CID 132829061) has the molecular formula C25H14N4O7 and a molecular weight of 482.41 g/mol. Its IUPAC name is 3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-nitrophenyl)benzamide.

Molecular Properties

Compound Name3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-nitrophenyl)benzamide
PubChem CID132829061
Molecular FormulaC25H14N4O7
Molecular Weight482.41 g/mol
Exact Mass482.09
IUPAC Name3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-nitrophenyl)benzamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)c1cccc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)c1
InChIInChI=1S/C25H14N4O7/c30-23(26-15-7-9-16(10-8-15)28(33)34)14-3-1-4-17(13-14)27-24(31)19-6-2-5-18-21(29(35)36)12-11-20(22(18)19)25(27)32/h1-13H,(H,26,30)
InChIKeyNNHSHXOXNUIHKS-UHFFFAOYSA-N
XLogP4.71
TPSA152.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.41
LogP ≤ 54.71
H-Bond Donors ≤ 51
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'}

Analyze 3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-nitrophenyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoyl]amino]benzoic acid
CID 3304388
5-chloro-2-[[3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoyl]amino]benzoate
CID 4136589
N-(3,4-dimethylphenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)benzamide
CID 1103603
N-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-nitrobenzamide
CID 3956330
4-[[2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 1103362
2-(4-acetylphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 1078660
N-(4-fluorophenyl)-2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 1014239
2-[3-[[3-(5-nitro-1,3-dioxoisoindol-2-yl)benzoyl]amino]phenoxy]acetic acid
CID 17341861
2-(3,4-dichlorophenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 86279524
methyl 4-[[2-(4-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoate
CID 2854078
N-(2-methylpropyl)-4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzamide
CID 17171664
3-[2-(4-acetamidophenyl)-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl]benzoic acid
CID 126008640

Frequently Asked Questions

What is the IUPAC name of 3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-nitrophenyl)benzamide?
The IUPAC name of 3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-nitrophenyl)benzamide (CID 132829061) is 3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-nitrophenyl)benzamide.
What is the SMILES notation for 3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-nitrophenyl)benzamide?
The canonical SMILES for 3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-nitrophenyl)benzamide is O=C(Nc1ccc([N+](=O)[O-])cc1)c1cccc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)c1.
What is the InChIKey of 3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-nitrophenyl)benzamide?
The InChIKey is NNHSHXOXNUIHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14N4O7/c30-23(26-15-7-9-16(10-8-15)28(33)34)14-3-1-4-17(13-14)27-24(31)19-6-2-5-18-21(29(35)36)12-11-20(22(18)19)25(27)32/h1-13H,(H,26,30).
What are the key properties of 3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-nitrophenyl)benzamide?
3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-nitrophenyl)benzamide has a molecular weight of 482.41 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-nitrophenyl)benzamide is sourced from PubChem (CID 132829061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).