N-(6-bromo-5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-nitrobenzamide

C19H9BrN4O7 — CID 3404806

IUPACN-(6-bromo-5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-nitrobenzamide
SMILESO=C(NN1C(=O)c2cccc3c(Br)c([N+](=O)[O-])cc(c23)C1=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H9BrN4O7/c20-16-11-2-1-3-12-15(11)13(8-14(16)24(30)31)19(27)22(18(12)26)21-17(25)9-4-6-10(7-5-9)23(28)29/h1-8H,(H,21,25)
InChIKeyFUPSEZIVONNUFW-UHFFFAOYSA-N
MW485.21 g/mol
LogP3.36
Rot. Bonds4

About N-(6-bromo-5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-nitrobenzamide

N-(6-bromo-5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-nitrobenzamide (PubChem CID 3404806) has the molecular formula C19H9BrN4O7 and a molecular weight of 485.21 g/mol. Its IUPAC name is N-(6-bromo-5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-(6-bromo-5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-nitrobenzamide
PubChem CID3404806
Molecular FormulaC19H9BrN4O7
Molecular Weight485.21 g/mol
Exact Mass483.97
IUPAC NameN-(6-bromo-5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-nitrobenzamide
SMILESO=C(NN1C(=O)c2cccc3c(Br)c([N+](=O)[O-])cc(c23)C1=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H9BrN4O7/c20-16-11-2-1-3-12-15(11)13(8-14(16)24(30)31)19(27)22(18(12)26)21-17(25)9-4-6-10(7-5-9)23(28)29/h1-8H,(H,21,25)
InChIKeyFUPSEZIVONNUFW-UHFFFAOYSA-N
XLogP3.36
TPSA152.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.21
LogP ≤ 53.36
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'}

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Related Compounds

N-(6,7-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-nitrobenzamide
CID 4022527
6-bromo-5-nitro-2-(3-nitrophenyl)benzo[de]isoquinoline-1,3-dione
CID 4646153
4-bromo-N-(5,8-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzamide
CID 3440284
6-bromo-2-(2-methylanilino)-5-nitrobenzo[de]isoquinoline-1,3-dione
CID 16761013
8-bromo-7-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
CID 542711
3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-nitrophenyl)benzamide
CID 132829061
2-(2,4-dinitroanilino)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 633202
N-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]pyridine-4-carboxamide
CID 5196047
N-(2,6-dinitrophenyl)-4-nitrobenzamide
CID 3089919
2-hydroxy-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 819865
3-bromo-N-[4-[(4-nitrobenzoyl)amino]phenyl]benzamide
CID 3455243
(Z)-2-cyano-N-(1,3-dioxoisoindol-2-yl)-3-hydroxy-3-(4-nitrophenyl)prop-2-enamide
CID 54706148

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-nitrobenzamide?
The IUPAC name of N-(6-bromo-5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-nitrobenzamide (CID 3404806) is N-(6-bromo-5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-nitrobenzamide.
What is the SMILES notation for N-(6-bromo-5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-nitrobenzamide?
The canonical SMILES for N-(6-bromo-5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-nitrobenzamide is O=C(NN1C(=O)c2cccc3c(Br)c([N+](=O)[O-])cc(c23)C1=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(6-bromo-5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-nitrobenzamide?
The InChIKey is FUPSEZIVONNUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9BrN4O7/c20-16-11-2-1-3-12-15(11)13(8-14(16)24(30)31)19(27)22(18(12)26)21-17(25)9-4-6-10(7-5-9)23(28)29/h1-8H,(H,21,25).
What are the key properties of N-(6-bromo-5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-nitrobenzamide?
N-(6-bromo-5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-nitrobenzamide has a molecular weight of 485.21 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-nitrobenzamide is sourced from PubChem (CID 3404806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).