5-chloro-2-[[3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoyl]amino]benzoate

C26H13ClN3O7- — CID 4136589

IUPAC5-chloro-2-[[3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoyl]amino]benzoate
SMILESO=C(Nc1ccc(Cl)cc1C(=O)[O-])c1cccc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)c1
InChIInChI=1S/C26H14ClN3O7/c27-14-7-9-20(19(12-14)26(34)35)28-23(31)13-3-1-4-15(11-13)29-24(32)17-6-2-5-16-21(30(36)37)10-8-18(22(16)17)25(29)33/h1-12H,(H,28,31)(H,34,35)/p-1
InChIKeyZLJKCQOPBCADFZ-UHFFFAOYSA-M
MW514.86 g/mol
LogP3.82
Rot. Bonds5

About 5-chloro-2-[[3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoyl]amino]benzoate

5-chloro-2-[[3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoyl]amino]benzoate (PubChem CID 4136589) has the molecular formula C26H13ClN3O7- and a molecular weight of 514.86 g/mol. Its IUPAC name is 5-chloro-2-[[3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoyl]amino]benzoate.

Molecular Properties

Compound Name5-chloro-2-[[3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoyl]amino]benzoate
PubChem CID4136589
Molecular FormulaC26H13ClN3O7-
Molecular Weight514.86 g/mol
Exact Mass514.04
IUPAC Name5-chloro-2-[[3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoyl]amino]benzoate
SMILESO=C(Nc1ccc(Cl)cc1C(=O)[O-])c1cccc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)c1
InChIInChI=1S/C26H14ClN3O7/c27-14-7-9-20(19(12-14)26(34)35)28-23(31)13-3-1-4-15(11-13)29-24(32)17-6-2-5-16-21(30(36)37)10-8-18(22(16)17)25(29)33/h1-12H,(H,28,31)(H,34,35)/p-1
InChIKeyZLJKCQOPBCADFZ-UHFFFAOYSA-M
XLogP3.82
TPSA149.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.86
LogP ≤ 53.82
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 5-chloro-2-[[3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoyl]amino]benzoate with MolForge

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Related Compounds

2-[[3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoyl]amino]benzoic acid
CID 3304388
3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-nitrophenyl)benzamide
CID 132829061
2-(3,4-dichlorophenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 86279524
2-(4-acetylphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 1078660
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-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]amino]benzamide
CID 19177394
2-[3-(3,4-dimethylphenoxy)phenyl]-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 17297086
2-(2-hydroxyphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 898212
2-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)benzoyl]amino]benzoate
CID 3351477
6-nitro-1-phenylbenzo[cd]indol-2-one
CID 2841208

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoyl]amino]benzoate?
The IUPAC name of 5-chloro-2-[[3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoyl]amino]benzoate (CID 4136589) is 5-chloro-2-[[3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoyl]amino]benzoate.
What is the SMILES notation for 5-chloro-2-[[3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoyl]amino]benzoate?
The canonical SMILES for 5-chloro-2-[[3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoyl]amino]benzoate is O=C(Nc1ccc(Cl)cc1C(=O)[O-])c1cccc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)c1.
What is the InChIKey of 5-chloro-2-[[3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoyl]amino]benzoate?
The InChIKey is ZLJKCQOPBCADFZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H14ClN3O7/c27-14-7-9-20(19(12-14)26(34)35)28-23(31)13-3-1-4-15(11-13)29-24(32)17-6-2-5-16-21(30(36)37)10-8-18(22(16)17)25(29)33/h1-12H,(H,28,31)(H,34,35)/p-1.
What are the key properties of 5-chloro-2-[[3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoyl]amino]benzoate?
5-chloro-2-[[3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoyl]amino]benzoate has a molecular weight of 514.86 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoyl]amino]benzoate is sourced from PubChem (CID 4136589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).