2-bromo-N-(3-bromo-4-fluorophenyl)-3-nitrobenzamide

C13H7Br2FN2O3 — CID 104776958

IUPAC2-bromo-N-(3-bromo-4-fluorophenyl)-3-nitrobenzamide
SMILESO=C(Nc1ccc(F)c(Br)c1)c1cccc([N+](=O)[O-])c1Br
InChIInChI=1S/C13H7Br2FN2O3/c14-9-6-7(4-5-10(9)16)17-13(19)8-2-1-3-11(12(8)15)18(20)21/h1-6H,(H,17,19)
InChIKeyTZPWJGYMKDHJHG-UHFFFAOYSA-N
MW418.02 g/mol
LogP4.51
Rot. Bonds3

About 2-bromo-N-(3-bromo-4-fluorophenyl)-3-nitrobenzamide

2-bromo-N-(3-bromo-4-fluorophenyl)-3-nitrobenzamide (PubChem CID 104776958) has the molecular formula C13H7Br2FN2O3 and a molecular weight of 418.02 g/mol. Its IUPAC name is 2-bromo-N-(3-bromo-4-fluorophenyl)-3-nitrobenzamide.

Molecular Properties

Compound Name2-bromo-N-(3-bromo-4-fluorophenyl)-3-nitrobenzamide
PubChem CID104776958
Molecular FormulaC13H7Br2FN2O3
Molecular Weight418.02 g/mol
Exact Mass415.88
IUPAC Name2-bromo-N-(3-bromo-4-fluorophenyl)-3-nitrobenzamide
SMILESO=C(Nc1ccc(F)c(Br)c1)c1cccc([N+](=O)[O-])c1Br
InChIInChI=1S/C13H7Br2FN2O3/c14-9-6-7(4-5-10(9)16)17-13(19)8-2-1-3-11(12(8)15)18(20)21/h1-6H,(H,17,19)
InChIKeyTZPWJGYMKDHJHG-UHFFFAOYSA-N
XLogP4.51
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.02
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

5-amino-N-(3-bromo-4-fluorophenyl)-2-nitrobenzamide
CID 104781598
3-bromo-N-(4-bromo-3-nitrophenyl)-2-fluorobenzamide
CID 106547604
2-chloro-N-(3,4-difluorophenyl)-3-nitrobenzamide
CID 115930795
2-chloro-N-(3-chloro-4-fluorophenyl)-3-nitrobenzamide
CID 115930885
N-(3-bromo-4-fluorophenyl)-2-(2-nitrophenyl)acetamide
CID 115661368
N-(3-bromo-4-fluorophenyl)-2-chloro-5-nitropyridine-4-carboxamide
CID 103734087
2-nitro-N-[3-[(2-nitrobenzoyl)amino]phenyl]benzamide
CID 4524835
N-(3-bromo-4-fluorophenyl)-5-nitrothiophene-2-carboxamide
CID 113245227
3-bromo-N-(3-bromo-4-nitrophenyl)-2-methylbenzamide
CID 82865786
2,4-dibromo-N-(3-fluoro-4-nitrophenyl)benzamide
CID 103886725
N-(4-bromo-3-chlorophenyl)-2-hydroxy-3-nitrobenzamide
CID 107613195
2,3-difluoro-N-(3-methyl-4-nitrophenyl)benzamide
CID 62660947

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-bromo-4-fluorophenyl)-3-nitrobenzamide?
The IUPAC name of 2-bromo-N-(3-bromo-4-fluorophenyl)-3-nitrobenzamide (CID 104776958) is 2-bromo-N-(3-bromo-4-fluorophenyl)-3-nitrobenzamide.
What is the SMILES notation for 2-bromo-N-(3-bromo-4-fluorophenyl)-3-nitrobenzamide?
The canonical SMILES for 2-bromo-N-(3-bromo-4-fluorophenyl)-3-nitrobenzamide is O=C(Nc1ccc(F)c(Br)c1)c1cccc([N+](=O)[O-])c1Br.
What is the InChIKey of 2-bromo-N-(3-bromo-4-fluorophenyl)-3-nitrobenzamide?
The InChIKey is TZPWJGYMKDHJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Br2FN2O3/c14-9-6-7(4-5-10(9)16)17-13(19)8-2-1-3-11(12(8)15)18(20)21/h1-6H,(H,17,19).
What are the key properties of 2-bromo-N-(3-bromo-4-fluorophenyl)-3-nitrobenzamide?
2-bromo-N-(3-bromo-4-fluorophenyl)-3-nitrobenzamide has a molecular weight of 418.02 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3-bromo-4-fluorophenyl)-3-nitrobenzamide is sourced from PubChem (CID 104776958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).