N-(6,7-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-nitrobenzamide

C19H9N5O9 — CID 4022527

IUPACN-(6,7-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-nitrobenzamide
SMILESO=C(NN1C(=O)c2ccc([N+](=O)[O-])c3c([N+](=O)[O-])ccc(c23)C1=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H9N5O9/c25-17(9-1-3-10(4-2-9)22(28)29)20-21-18(26)11-5-7-13(23(30)31)16-14(24(32)33)8-6-12(15(11)16)19(21)27/h1-8H,(H,20,25)
InChIKeyOWQHQXWJIFQNMH-UHFFFAOYSA-N
MW451.31 g/mol
LogP2.51
Rot. Bonds5

About N-(6,7-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-nitrobenzamide

N-(6,7-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-nitrobenzamide (PubChem CID 4022527) has the molecular formula C19H9N5O9 and a molecular weight of 451.31 g/mol. Its IUPAC name is N-(6,7-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-(6,7-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-nitrobenzamide
PubChem CID4022527
Molecular FormulaC19H9N5O9
Molecular Weight451.31 g/mol
Exact Mass451.04
IUPAC NameN-(6,7-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-nitrobenzamide
SMILESO=C(NN1C(=O)c2ccc([N+](=O)[O-])c3c([N+](=O)[O-])ccc(c23)C1=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H9N5O9/c25-17(9-1-3-10(4-2-9)22(28)29)20-21-18(26)11-5-7-13(23(30)31)16-14(24(32)33)8-6-12(15(11)16)19(21)27/h1-8H,(H,20,25)
InChIKeyOWQHQXWJIFQNMH-UHFFFAOYSA-N
XLogP2.51
TPSA195.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.31
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

N-(6-bromo-5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-nitrobenzamide
CID 3404806
4-bromo-N-(5,8-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzamide
CID 3440284
N-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]pyridine-4-carboxamide
CID 5196047
N-(3,4-dinitrophenyl)-4-nitrobenzamide
CID 5185042
2-(4-nitroanilino)-1,3-dioxoisoindole-5-carboxylate
CID 7284933
(Z)-2-cyano-N-(1,3-dioxoisoindol-2-yl)-3-hydroxy-3-(4-nitrophenyl)prop-2-enamide
CID 54706148
N-(2,6-dinitrophenyl)-4-nitrobenzamide
CID 3089919
N-cyclopent-2-en-1-yl-4-nitrobenzamide
CID 14688662
3-methyl-4-nitro-N'-(4-nitrobenzoyl)benzohydrazide
CID 3985310
4-nitrobenzohydrazide;hydrochloride
CID 172718286
6,7-dichloro-2-(2,4-dinitroanilino)benzo[de]isoquinoline-1,3-dione
CID 4185912
4-nitro-N-[(5Z)-5-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 6085098

Frequently Asked Questions

What is the IUPAC name of N-(6,7-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-nitrobenzamide?
The IUPAC name of N-(6,7-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-nitrobenzamide (CID 4022527) is N-(6,7-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-nitrobenzamide.
What is the SMILES notation for N-(6,7-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-nitrobenzamide?
The canonical SMILES for N-(6,7-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-nitrobenzamide is O=C(NN1C(=O)c2ccc([N+](=O)[O-])c3c([N+](=O)[O-])ccc(c23)C1=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(6,7-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-nitrobenzamide?
The InChIKey is OWQHQXWJIFQNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9N5O9/c25-17(9-1-3-10(4-2-9)22(28)29)20-21-18(26)11-5-7-13(23(30)31)16-14(24(32)33)8-6-12(15(11)16)19(21)27/h1-8H,(H,20,25).
What are the key properties of N-(6,7-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-nitrobenzamide?
N-(6,7-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-nitrobenzamide has a molecular weight of 451.31 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,7-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-nitrobenzamide is sourced from PubChem (CID 4022527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).