4-bromo-N-(5,8-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzamide

C19H9BrN4O7 — CID 3440284

IUPAC4-bromo-N-(5,8-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzamide
SMILESO=C(NN1C(=O)c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c23)C1=O)c1ccc(Br)cc1
InChIInChI=1S/C19H9BrN4O7/c20-11-3-1-9(2-4-11)17(25)21-22-18(26)14-7-12(23(28)29)5-10-6-13(24(30)31)8-15(16(10)14)19(22)27/h1-8H,(H,21,25)
InChIKeyBJUVXDNTWTYBSR-UHFFFAOYSA-N
MW485.21 g/mol
LogP3.36
Rot. Bonds4

About 4-bromo-N-(5,8-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzamide

4-bromo-N-(5,8-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzamide (PubChem CID 3440284) has the molecular formula C19H9BrN4O7 and a molecular weight of 485.21 g/mol. Its IUPAC name is 4-bromo-N-(5,8-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzamide.

Molecular Properties

Compound Name4-bromo-N-(5,8-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzamide
PubChem CID3440284
Molecular FormulaC19H9BrN4O7
Molecular Weight485.21 g/mol
Exact Mass483.97
IUPAC Name4-bromo-N-(5,8-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzamide
SMILESO=C(NN1C(=O)c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c23)C1=O)c1ccc(Br)cc1
InChIInChI=1S/C19H9BrN4O7/c20-11-3-1-9(2-4-11)17(25)21-22-18(26)14-7-12(23(28)29)5-10-6-13(24(30)31)8-15(16(10)14)19(22)27/h1-8H,(H,21,25)
InChIKeyBJUVXDNTWTYBSR-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-bromo-5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-nitrobenzamide
CID 3404806
N-(6,7-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-nitrobenzamide
CID 4022527
2-(4-acetylphenyl)-5,8-dinitrobenzo[de]isoquinoline-1,3-dione
CID 4668019
N-(5-bromo-1,3-dioxoisoindol-2-yl)-4-chlorobenzamide
CID 4548391
2-(5,8-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propanoic acid
CID 3604979
N-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]pyridine-4-carboxamide
CID 5196047
(E)-2-[(4-bromobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoate
CID 7478120
3-(5,8-diamino-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-methylbenzoic acid;7,11-dinitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
CID 91310071
4-bromo-N-(2-ethyl-6-methyl-4-nitrophenyl)benzamide
CID 50880239
4-bromo-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]benzamide
CID 6067087
N-[(Z)-1-(4-bromophenyl)ethylideneamino]-3-nitrobenzamide
CID 5448440
4-bromo-N-[(E)-1-(3-nitrophenyl)ethylideneamino]benzamide
CID 7350323

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(5,8-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzamide?
The IUPAC name of 4-bromo-N-(5,8-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzamide (CID 3440284) is 4-bromo-N-(5,8-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzamide.
What is the SMILES notation for 4-bromo-N-(5,8-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzamide?
The canonical SMILES for 4-bromo-N-(5,8-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzamide is O=C(NN1C(=O)c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c23)C1=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-(5,8-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzamide?
The InChIKey is BJUVXDNTWTYBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9BrN4O7/c20-11-3-1-9(2-4-11)17(25)21-22-18(26)14-7-12(23(28)29)5-10-6-13(24(30)31)8-15(16(10)14)19(22)27/h1-8H,(H,21,25).
What are the key properties of 4-bromo-N-(5,8-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzamide?
4-bromo-N-(5,8-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzamide 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 4-bromo-N-(5,8-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzamide is sourced from PubChem (CID 3440284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).