2-bromo-5-(5-fluoro-2-nitroanilino)benzoic acid

C13H8BrFN2O4 — CID 115296189

IUPAC2-bromo-5-(5-fluoro-2-nitroanilino)benzoic acid
SMILESO=C(O)c1cc(Nc2cc(F)ccc2[N+](=O)[O-])ccc1Br
InChIInChI=1S/C13H8BrFN2O4/c14-10-3-2-8(6-9(10)13(18)19)16-11-5-7(15)1-4-12(11)17(20)21/h1-6,16H,(H,18,19)
InChIKeyPSUBEZBXCGAYEM-UHFFFAOYSA-N
MW355.12 g/mol
LogP3.94
Rot. Bonds4

About 2-bromo-5-(5-fluoro-2-nitroanilino)benzoic acid

2-bromo-5-(5-fluoro-2-nitroanilino)benzoic acid (PubChem CID 115296189) has the molecular formula C13H8BrFN2O4 and a molecular weight of 355.12 g/mol. Its IUPAC name is 2-bromo-5-(5-fluoro-2-nitroanilino)benzoic acid.

Molecular Properties

Compound Name2-bromo-5-(5-fluoro-2-nitroanilino)benzoic acid
PubChem CID115296189
Molecular FormulaC13H8BrFN2O4
Molecular Weight355.12 g/mol
Exact Mass353.97
IUPAC Name2-bromo-5-(5-fluoro-2-nitroanilino)benzoic acid
SMILESO=C(O)c1cc(Nc2cc(F)ccc2[N+](=O)[O-])ccc1Br
InChIInChI=1S/C13H8BrFN2O4/c14-10-3-2-8(6-9(10)13(18)19)16-11-5-7(15)1-4-12(11)17(20)21/h1-6,16H,(H,18,19)
InChIKeyPSUBEZBXCGAYEM-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-bromo-5-(4-fluoro-2-nitroanilino)benzoic acid
CID 115296076
3-(4-bromo-3-fluoroanilino)-4-nitrobenzoic acid
CID 82769588
5-fluoro-N-(3-fluorophenyl)-2-nitroaniline
CID 58459318
2-bromo-5-(3-nitroanilino)benzoic acid
CID 115296074
5-(5-bromo-2-methylanilino)-2-nitrobenzoic acid
CID 43806169
2-(4-bromo-3-fluoroanilino)-3-nitrobenzoic acid
CID 115932478
5-fluoro-N-(4-methoxyphenyl)-2-nitroaniline
CID 18994149
2-bromo-5-fluoro-N-(2-nitrophenyl)benzamide
CID 60667245
2-amino-5-(2,5-difluoroanilino)benzoic acid
CID 55021325
6-chloro-N-(5-fluoro-2-nitrophenyl)pyridin-3-amine
CID 86680902
2-bromo-5-[(4-fluorophenyl)carbamoylamino]benzoic acid
CID 115295936
3-(3-bromo-4-fluoroanilino)-2-nitrobenzoic acid
CID 104779774

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(5-fluoro-2-nitroanilino)benzoic acid?
The IUPAC name of 2-bromo-5-(5-fluoro-2-nitroanilino)benzoic acid (CID 115296189) is 2-bromo-5-(5-fluoro-2-nitroanilino)benzoic acid.
What is the SMILES notation for 2-bromo-5-(5-fluoro-2-nitroanilino)benzoic acid?
The canonical SMILES for 2-bromo-5-(5-fluoro-2-nitroanilino)benzoic acid is O=C(O)c1cc(Nc2cc(F)ccc2[N+](=O)[O-])ccc1Br.
What is the InChIKey of 2-bromo-5-(5-fluoro-2-nitroanilino)benzoic acid?
The InChIKey is PSUBEZBXCGAYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrFN2O4/c14-10-3-2-8(6-9(10)13(18)19)16-11-5-7(15)1-4-12(11)17(20)21/h1-6,16H,(H,18,19).
What are the key properties of 2-bromo-5-(5-fluoro-2-nitroanilino)benzoic acid?
2-bromo-5-(5-fluoro-2-nitroanilino)benzoic 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-bromo-5-(5-fluoro-2-nitroanilino)benzoic acid is sourced from PubChem (CID 115296189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).