2-[(2-bromo-4-fluorobenzoyl)amino]-5-nitrobenzoic acid

C14H8BrFN2O5 — CID 16771403

IUPAC2-[(2-bromo-4-fluorobenzoyl)amino]-5-nitrobenzoic acid
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)c1ccc(F)cc1Br
InChIInChI=1S/C14H8BrFN2O5/c15-11-5-7(16)1-3-9(11)13(19)17-12-4-2-8(18(22)23)6-10(12)14(20)21/h1-6H,(H,17,19)(H,20,21)
InChIKeyIBSQYNZTKFGATH-UHFFFAOYSA-N
MW383.13 g/mol
LogP3.45
Rot. Bonds4

About 2-[(2-bromo-4-fluorobenzoyl)amino]-5-nitrobenzoic acid

2-[(2-bromo-4-fluorobenzoyl)amino]-5-nitrobenzoic acid (PubChem CID 16771403) has the molecular formula C14H8BrFN2O5 and a molecular weight of 383.13 g/mol. Its IUPAC name is 2-[(2-bromo-4-fluorobenzoyl)amino]-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(2-bromo-4-fluorobenzoyl)amino]-5-nitrobenzoic acid
PubChem CID16771403
Molecular FormulaC14H8BrFN2O5
Molecular Weight383.13 g/mol
Exact Mass381.96
IUPAC Name2-[(2-bromo-4-fluorobenzoyl)amino]-5-nitrobenzoic acid
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)c1ccc(F)cc1Br
InChIInChI=1S/C14H8BrFN2O5/c15-11-5-7(16)1-3-9(11)13(19)17-12-4-2-8(18(22)23)6-10(12)14(20)21/h1-6H,(H,17,19)(H,20,21)
InChIKeyIBSQYNZTKFGATH-UHFFFAOYSA-N
XLogP3.45
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.13
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-bromo-4-fluoro-N-(4-nitrophenyl)benzamide
CID 18197888
2-bromo-4-fluoro-N-(2-methoxy-5-nitrophenyl)benzamide
CID 16797089
2-bromo-4-fluoro-N-(4-hydroxy-2-nitrophenyl)benzamide
CID 60954645
2,4-dibromo-N-(2-fluoro-4-nitrophenyl)benzamide
CID 103886519
N-(2-bromo-5-fluorophenyl)-2-chloro-5-nitrobenzamide
CID 103753653
2-[(2-amino-5-fluorobenzoyl)amino]-5-fluorobenzoic acid
CID 61157616
2-[(2-chlorobenzoyl)amino]-5-nitrobenzoic acid
CID 16776660
5-[3-carboxy-4-[(2-chloro-5-nitrobenzoyl)amino]phenyl]-2-[(2-chloro-5-nitrobenzoyl)amino]benzoic acid
CID 5121715
2-bromo-N-(2-bromo-4-nitrophenyl)-4-chlorobenzamide
CID 107988092
2-chloro-N-(2,4-difluorophenyl)-5-nitrobenzamide
CID 776265
2,4-difluoro-N-(2-hydroxy-4-nitrophenyl)benzamide
CID 108808620
2-bromo-N-(5-chloro-2-nitrophenyl)-4-fluorobenzamide
CID 60955297

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-fluorobenzoyl)amino]-5-nitrobenzoic acid?
The IUPAC name of 2-[(2-bromo-4-fluorobenzoyl)amino]-5-nitrobenzoic acid (CID 16771403) is 2-[(2-bromo-4-fluorobenzoyl)amino]-5-nitrobenzoic acid.
What is the SMILES notation for 2-[(2-bromo-4-fluorobenzoyl)amino]-5-nitrobenzoic acid?
The canonical SMILES for 2-[(2-bromo-4-fluorobenzoyl)amino]-5-nitrobenzoic acid is O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)c1ccc(F)cc1Br.
What is the InChIKey of 2-[(2-bromo-4-fluorobenzoyl)amino]-5-nitrobenzoic acid?
The InChIKey is IBSQYNZTKFGATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrFN2O5/c15-11-5-7(16)1-3-9(11)13(19)17-12-4-2-8(18(22)23)6-10(12)14(20)21/h1-6H,(H,17,19)(H,20,21).
What are the key properties of 2-[(2-bromo-4-fluorobenzoyl)amino]-5-nitrobenzoic acid?
2-[(2-bromo-4-fluorobenzoyl)amino]-5-nitrobenzoic acid has a molecular weight of 383.13 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-fluorobenzoyl)amino]-5-nitrobenzoic acid is sourced from PubChem (CID 16771403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).