3-(3-fluoro-2-nitroanilino)benzoic acid

C13H9FN2O4 — CID 60783255

IUPAC3-(3-fluoro-2-nitroanilino)benzoic acid
SMILESO=C(O)c1cccc(Nc2cccc(F)c2[N+](=O)[O-])c1
InChIInChI=1S/C13H9FN2O4/c14-10-5-2-6-11(12(10)16(19)20)15-9-4-1-3-8(7-9)13(17)18/h1-7,15H,(H,17,18)
InChIKeyVVSBIBIMKQZJOD-UHFFFAOYSA-N
MW276.22 g/mol
LogP3.18
Rot. Bonds4

About 3-(3-fluoro-2-nitroanilino)benzoic acid

3-(3-fluoro-2-nitroanilino)benzoic acid (PubChem CID 60783255) has the molecular formula C13H9FN2O4 and a molecular weight of 276.22 g/mol. Its IUPAC name is 3-(3-fluoro-2-nitroanilino)benzoic acid.

Molecular Properties

Compound Name3-(3-fluoro-2-nitroanilino)benzoic acid
PubChem CID60783255
Molecular FormulaC13H9FN2O4
Molecular Weight276.22 g/mol
Exact Mass276.05
IUPAC Name3-(3-fluoro-2-nitroanilino)benzoic acid
SMILESO=C(O)c1cccc(Nc2cccc(F)c2[N+](=O)[O-])c1
InChIInChI=1S/C13H9FN2O4/c14-10-5-2-6-11(12(10)16(19)20)15-9-4-1-3-8(7-9)13(17)18/h1-7,15H,(H,17,18)
InChIKeyVVSBIBIMKQZJOD-UHFFFAOYSA-N
XLogP3.18
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.22
LogP ≤ 53.18
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-(5-fluoro-4-iodo-2-nitroanilino)benzoic acid
CID 66088297
N-(3-chloro-4-methylphenyl)-3-fluoro-2-nitroaniline
CID 63549745
3-(3-bromo-4-fluoroanilino)-2-nitrobenzoic acid
CID 104779774
3-(4-iodo-2-nitroanilino)benzoic acid
CID 66064658
3-[(3,5-dinitro-4-pyridinyl)amino]benzoic acid
CID 2857963
3-[(5-nitropyrimidin-2-yl)amino]benzoic acid
CID 61147349
3-(2,3,4,5,6-pentafluoroanilino)benzoic acid
CID 43238245
3-[(4-cyano-3-nitro-2-pyridinyl)amino]benzoic acid
CID 82793406
3-(3,4-dimethylanilino)-2-nitrobenzoic acid
CID 115542113
3-(5-chloro-2-fluoroanilino)-2-nitrobenzoic acid
CID 115542164
N-(4-chloro-3-methoxyphenyl)-3-fluoro-2-nitroaniline
CID 107622617
N,3-difluoro-2-nitroaniline
CID 87619715

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-2-nitroanilino)benzoic acid?
The IUPAC name of 3-(3-fluoro-2-nitroanilino)benzoic acid (CID 60783255) is 3-(3-fluoro-2-nitroanilino)benzoic acid.
What is the SMILES notation for 3-(3-fluoro-2-nitroanilino)benzoic acid?
The canonical SMILES for 3-(3-fluoro-2-nitroanilino)benzoic acid is O=C(O)c1cccc(Nc2cccc(F)c2[N+](=O)[O-])c1.
What is the InChIKey of 3-(3-fluoro-2-nitroanilino)benzoic acid?
The InChIKey is VVSBIBIMKQZJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN2O4/c14-10-5-2-6-11(12(10)16(19)20)15-9-4-1-3-8(7-9)13(17)18/h1-7,15H,(H,17,18).
What are the key properties of 3-(3-fluoro-2-nitroanilino)benzoic acid?
3-(3-fluoro-2-nitroanilino)benzoic acid has a molecular weight of 276.22 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-2-nitroanilino)benzoic acid is sourced from PubChem (CID 60783255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).