2-(2-bromo-6-fluoroanilino)-4-nitrobenzoic acid

C13H8BrFN2O4 — CID 107600924

IUPAC2-(2-bromo-6-fluoroanilino)-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1Nc1c(F)cccc1Br
InChIInChI=1S/C13H8BrFN2O4/c14-9-2-1-3-10(15)12(9)16-11-6-7(17(20)21)4-5-8(11)13(18)19/h1-6,16H,(H,18,19)
InChIKeyTTYVXTKCCMPDAN-UHFFFAOYSA-N
MW355.12 g/mol
LogP3.94
Rot. Bonds4

About 2-(2-bromo-6-fluoroanilino)-4-nitrobenzoic acid

2-(2-bromo-6-fluoroanilino)-4-nitrobenzoic acid (PubChem CID 107600924) has the molecular formula C13H8BrFN2O4 and a molecular weight of 355.12 g/mol. Its IUPAC name is 2-(2-bromo-6-fluoroanilino)-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-(2-bromo-6-fluoroanilino)-4-nitrobenzoic acid
PubChem CID107600924
Molecular FormulaC13H8BrFN2O4
Molecular Weight355.12 g/mol
Exact Mass353.97
IUPAC Name2-(2-bromo-6-fluoroanilino)-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1Nc1c(F)cccc1Br
InChIInChI=1S/C13H8BrFN2O4/c14-9-2-1-3-10(15)12(9)16-11-6-7(17(20)21)4-5-8(11)13(18)19/h1-6,16H,(H,18,19)
InChIKeyTTYVXTKCCMPDAN-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

4-amino-2-(2-bromo-6-fluoroanilino)benzoic acid
CID 107602748
2-bromo-N-(2-bromo-6-fluorophenyl)-5-nitrobenzamide
CID 103741282
2-(2-bromo-3-chloroanilino)-4-nitrobenzoic acid
CID 103480404
2-(2-chloro-6-methylanilino)-4-nitrobenzoic acid
CID 66256865
N-(2-bromo-5-nitrophenyl)-2,3-difluorobenzamide
CID 81495048
4-amino-2-(2-bromo-6-fluoroanilino)benzamide
CID 107596749
3-N-(2-bromo-6-fluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 107604650
3-bromo-2-(4-chloro-2-nitroanilino)benzoic acid
CID 139392425
2-bromo-5-(3-nitroanilino)benzoic acid
CID 115296074
bis(4-nitrophthalic acid);zirconium
CID 5176883
2-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-4-nitrobenzoic acid
CID 106189992
2,3-difluoro-N-(2-hydroxy-5-nitrophenyl)benzamide
CID 103863233

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-6-fluoroanilino)-4-nitrobenzoic acid?
The IUPAC name of 2-(2-bromo-6-fluoroanilino)-4-nitrobenzoic acid (CID 107600924) is 2-(2-bromo-6-fluoroanilino)-4-nitrobenzoic acid.
What is the SMILES notation for 2-(2-bromo-6-fluoroanilino)-4-nitrobenzoic acid?
The canonical SMILES for 2-(2-bromo-6-fluoroanilino)-4-nitrobenzoic acid is O=C(O)c1ccc([N+](=O)[O-])cc1Nc1c(F)cccc1Br.
What is the InChIKey of 2-(2-bromo-6-fluoroanilino)-4-nitrobenzoic acid?
The InChIKey is TTYVXTKCCMPDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrFN2O4/c14-9-2-1-3-10(15)12(9)16-11-6-7(17(20)21)4-5-8(11)13(18)19/h1-6,16H,(H,18,19).
What are the key properties of 2-(2-bromo-6-fluoroanilino)-4-nitrobenzoic acid?
2-(2-bromo-6-fluoroanilino)-4-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-(2-bromo-6-fluoroanilino)-4-nitrobenzoic acid is sourced from PubChem (CID 107600924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).