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

C13H8BrFN2O4 — CID 104779774

IUPAC3-(3-bromo-4-fluoroanilino)-2-nitrobenzoic acid
SMILESO=C(O)c1cccc(Nc2ccc(F)c(Br)c2)c1[N+](=O)[O-]
InChIInChI=1S/C13H8BrFN2O4/c14-9-6-7(4-5-10(9)15)16-11-3-1-2-8(13(18)19)12(11)17(20)21/h1-6,16H,(H,18,19)
InChIKeyBNOSDCSYSFUFMO-UHFFFAOYSA-N
MW355.12 g/mol
LogP3.94
Rot. Bonds4

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

3-(3-bromo-4-fluoroanilino)-2-nitrobenzoic acid (PubChem CID 104779774) has the molecular formula C13H8BrFN2O4 and a molecular weight of 355.12 g/mol. Its IUPAC name is 3-(3-bromo-4-fluoroanilino)-2-nitrobenzoic acid.

Molecular Properties

Compound Name3-(3-bromo-4-fluoroanilino)-2-nitrobenzoic acid
PubChem CID104779774
Molecular FormulaC13H8BrFN2O4
Molecular Weight355.12 g/mol
Exact Mass353.97
IUPAC Name3-(3-bromo-4-fluoroanilino)-2-nitrobenzoic acid
SMILESO=C(O)c1cccc(Nc2ccc(F)c(Br)c2)c1[N+](=O)[O-]
InChIInChI=1S/C13H8BrFN2O4/c14-9-6-7(4-5-10(9)15)16-11-3-1-2-8(13(18)19)12(11)17(20)21/h1-6,16H,(H,18,19)
InChIKeyBNOSDCSYSFUFMO-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

3-(3,4-dimethylanilino)-2-nitrobenzoic acid
CID 115542113
3-(5-chloro-2-fluoroanilino)-2-nitrobenzoic acid
CID 115542164
3-(2,5-dibromoanilino)-2-nitrobenzoic acid
CID 115542274
3-N-(4-bromo-3-fluorophenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80842400
3-(3-fluoro-2-nitroanilino)benzoic acid
CID 60783255
2-(4-bromo-3-fluoroanilino)-3-nitrobenzoic acid
CID 115932478
3-(2-bromo-3-methylanilino)-2-nitrobenzoic acid
CID 115542604
2-bromo-N-(3-bromo-4-fluorophenyl)-3-nitrobenzamide
CID 104776958
3-(5-fluoro-2-methylanilino)-2-nitrobenzoic acid
CID 115542088
5-(3-chloro-2-nitroanilino)-2-methylbenzoic acid
CID 104835176
3-(2-chloroanilino)-2-nitrobenzoic acid
CID 115542075
3-(2,4-dimethylanilino)-2-nitrobenzoic acid
CID 115542063

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-fluoroanilino)-2-nitrobenzoic acid?
The IUPAC name of 3-(3-bromo-4-fluoroanilino)-2-nitrobenzoic acid (CID 104779774) is 3-(3-bromo-4-fluoroanilino)-2-nitrobenzoic acid.
What is the SMILES notation for 3-(3-bromo-4-fluoroanilino)-2-nitrobenzoic acid?
The canonical SMILES for 3-(3-bromo-4-fluoroanilino)-2-nitrobenzoic acid is O=C(O)c1cccc(Nc2ccc(F)c(Br)c2)c1[N+](=O)[O-].
What is the InChIKey of 3-(3-bromo-4-fluoroanilino)-2-nitrobenzoic acid?
The InChIKey is BNOSDCSYSFUFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrFN2O4/c14-9-6-7(4-5-10(9)15)16-11-3-1-2-8(13(18)19)12(11)17(20)21/h1-6,16H,(H,18,19).
What are the key properties of 3-(3-bromo-4-fluoroanilino)-2-nitrobenzoic acid?
3-(3-bromo-4-fluoroanilino)-2-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 3-(3-bromo-4-fluoroanilino)-2-nitrobenzoic acid is sourced from PubChem (CID 104779774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).