N-[4-bromo-2-(2-chlorobenzoyl)phenyl]-2,4-dinitrobenzamide

C20H11BrClN3O6 — CID 23769969

IUPACN-[4-bromo-2-(2-chlorobenzoyl)phenyl]-2,4-dinitrobenzamide
SMILESO=C(c1ccccc1Cl)c1cc(Br)ccc1NC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C20H11BrClN3O6/c21-11-5-8-17(15(9-11)19(26)13-3-1-2-4-16(13)22)23-20(27)14-7-6-12(24(28)29)10-18(14)25(30)31/h1-10H,(H,23,27)
InChIKeyCJECXZJWNTTZOQ-UHFFFAOYSA-N
MW504.68 g/mol
LogP5.40
Rot. Bonds6

About N-[4-bromo-2-(2-chlorobenzoyl)phenyl]-2,4-dinitrobenzamide

N-[4-bromo-2-(2-chlorobenzoyl)phenyl]-2,4-dinitrobenzamide (PubChem CID 23769969) has the molecular formula C20H11BrClN3O6 and a molecular weight of 504.68 g/mol. Its IUPAC name is N-[4-bromo-2-(2-chlorobenzoyl)phenyl]-2,4-dinitrobenzamide.

Molecular Properties

Compound NameN-[4-bromo-2-(2-chlorobenzoyl)phenyl]-2,4-dinitrobenzamide
PubChem CID23769969
Molecular FormulaC20H11BrClN3O6
Molecular Weight504.68 g/mol
Exact Mass502.95
IUPAC NameN-[4-bromo-2-(2-chlorobenzoyl)phenyl]-2,4-dinitrobenzamide
SMILESO=C(c1ccccc1Cl)c1cc(Br)ccc1NC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C20H11BrClN3O6/c21-11-5-8-17(15(9-11)19(26)13-3-1-2-4-16(13)22)23-20(27)14-7-6-12(24(28)29)10-18(14)25(30)31/h1-10H,(H,23,27)
InChIKeyCJECXZJWNTTZOQ-UHFFFAOYSA-N
XLogP5.40
TPSA132.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.68
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromo-2-fluorophenyl)-2,4-dinitrobenzamide
CID 3306901
N-(2-bromophenyl)-2,4-dinitrobenzamide
CID 4244481
2-[(2-chlorobenzoyl)amino]-5-nitrobenzoic acid
CID 16776660
N-(5-bromo-2-chlorophenyl)-2-chloro-5-nitrobenzamide
CID 62908559
2-amino-4-bromo-N-(2-chloro-4-nitrophenyl)benzamide
CID 79704221
5-bromo-2-chloro-N-(2-hydroxy-5-nitrophenyl)benzamide
CID 103863256
4-bromo-2-hydroxy-N-(2-hydroxy-4-nitrophenyl)benzamide
CID 107745262
5-bromo-2-chloro-N-(2-fluoro-5-nitrophenyl)benzamide
CID 1338128
N-[2-(2-chlorobenzoyl)-4-nitrophenyl]-2-(dimethylamino)acetamide
CID 18870864
N-(2-acetylphenyl)-2-chloro-4-nitrobenzamide
CID 8749599
N-(2-ethylphenyl)-2,4-dinitrobenzamide
CID 4582085
N-(4-bromo-2-chlorophenyl)-2-methyl-3-nitrobenzamide
CID 17311397

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-(2-chlorobenzoyl)phenyl]-2,4-dinitrobenzamide?
The IUPAC name of N-[4-bromo-2-(2-chlorobenzoyl)phenyl]-2,4-dinitrobenzamide (CID 23769969) is N-[4-bromo-2-(2-chlorobenzoyl)phenyl]-2,4-dinitrobenzamide.
What is the SMILES notation for N-[4-bromo-2-(2-chlorobenzoyl)phenyl]-2,4-dinitrobenzamide?
The canonical SMILES for N-[4-bromo-2-(2-chlorobenzoyl)phenyl]-2,4-dinitrobenzamide is O=C(c1ccccc1Cl)c1cc(Br)ccc1NC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-[4-bromo-2-(2-chlorobenzoyl)phenyl]-2,4-dinitrobenzamide?
The InChIKey is CJECXZJWNTTZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11BrClN3O6/c21-11-5-8-17(15(9-11)19(26)13-3-1-2-4-16(13)22)23-20(27)14-7-6-12(24(28)29)10-18(14)25(30)31/h1-10H,(H,23,27).
What are the key properties of N-[4-bromo-2-(2-chlorobenzoyl)phenyl]-2,4-dinitrobenzamide?
N-[4-bromo-2-(2-chlorobenzoyl)phenyl]-2,4-dinitrobenzamide has a molecular weight of 504.68 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-(2-chlorobenzoyl)phenyl]-2,4-dinitrobenzamide is sourced from PubChem (CID 23769969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).