2-(4-bromo-3-fluoroanilino)-3-nitrobenzoic acid

C13H8BrFN2O4 — CID 115932478

IUPAC2-(4-bromo-3-fluoroanilino)-3-nitrobenzoic acid
SMILESO=C(O)c1cccc([N+](=O)[O-])c1Nc1ccc(Br)c(F)c1
InChIInChI=1S/C13H8BrFN2O4/c14-9-5-4-7(6-10(9)15)16-12-8(13(18)19)2-1-3-11(12)17(20)21/h1-6,16H,(H,18,19)
InChIKeyDQVGDYWJDINCLW-UHFFFAOYSA-N
MW355.12 g/mol
LogP3.94
Rot. Bonds4

About 2-(4-bromo-3-fluoroanilino)-3-nitrobenzoic acid

2-(4-bromo-3-fluoroanilino)-3-nitrobenzoic acid (PubChem CID 115932478) has the molecular formula C13H8BrFN2O4 and a molecular weight of 355.12 g/mol. Its IUPAC name is 2-(4-bromo-3-fluoroanilino)-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-(4-bromo-3-fluoroanilino)-3-nitrobenzoic acid
PubChem CID115932478
Molecular FormulaC13H8BrFN2O4
Molecular Weight355.12 g/mol
Exact Mass353.97
IUPAC Name2-(4-bromo-3-fluoroanilino)-3-nitrobenzoic acid
SMILESO=C(O)c1cccc([N+](=O)[O-])c1Nc1ccc(Br)c(F)c1
InChIInChI=1S/C13H8BrFN2O4/c14-9-5-4-7(6-10(9)15)16-12-8(13(18)19)2-1-3-11(12)17(20)21/h1-6,16H,(H,18,19)
InChIKeyDQVGDYWJDINCLW-UHFFFAOYSA-N
XLogP3.94
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.12
LogP ≤ 53.94
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-(2-bromo-5-chloroanilino)-3-nitrobenzoic acid
CID 115932536
2-(3-ethylanilino)-3-nitrobenzoic acid
CID 115932132
3-(4-bromo-3-fluoroanilino)-4-nitrobenzoic acid
CID 82769588
3-(3-bromo-4-fluoroanilino)-2-nitrobenzoic acid
CID 104779774
3-nitro-2-(4-phenylmethoxyanilino)benzoic acid
CID 54570148
2-(5-bromo-2-chloroanilino)-3-nitrobenzoic acid
CID 115932389
2-bromo-5-(4-fluoro-2-nitroanilino)benzoic acid
CID 115296076
2-bromo-5-(5-fluoro-2-nitroanilino)benzoic acid
CID 115296189
3-bromo-2-(4-chloro-2-nitroanilino)benzoic acid
CID 139392425
5-(4-bromo-3-fluorophenoxy)-2-nitrobenzoic acid
CID 65203349
2-bromo-5-(3-nitroanilino)benzoic acid
CID 115296074
2-bromo-N-(3-bromo-4-fluorophenyl)-3-nitrobenzamide
CID 104776958

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-fluoroanilino)-3-nitrobenzoic acid?
The IUPAC name of 2-(4-bromo-3-fluoroanilino)-3-nitrobenzoic acid (CID 115932478) is 2-(4-bromo-3-fluoroanilino)-3-nitrobenzoic acid.
What is the SMILES notation for 2-(4-bromo-3-fluoroanilino)-3-nitrobenzoic acid?
The canonical SMILES for 2-(4-bromo-3-fluoroanilino)-3-nitrobenzoic acid is O=C(O)c1cccc([N+](=O)[O-])c1Nc1ccc(Br)c(F)c1.
What is the InChIKey of 2-(4-bromo-3-fluoroanilino)-3-nitrobenzoic acid?
The InChIKey is DQVGDYWJDINCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrFN2O4/c14-9-5-4-7(6-10(9)15)16-12-8(13(18)19)2-1-3-11(12)17(20)21/h1-6,16H,(H,18,19).
What are the key properties of 2-(4-bromo-3-fluoroanilino)-3-nitrobenzoic acid?
2-(4-bromo-3-fluoroanilino)-3-nitrobenzoic acid has a molecular weight of 355.12 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-fluoroanilino)-3-nitrobenzoic acid is sourced from PubChem (CID 115932478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).