2-fluoro-4-[(3-nitro-4-pyridinyl)amino]benzoic acid

C12H8FN3O4 — CID 107793424

IUPAC2-fluoro-4-[(3-nitro-4-pyridinyl)amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ccncc2[N+](=O)[O-])cc1F
InChIInChI=1S/C12H8FN3O4/c13-9-5-7(1-2-8(9)12(17)18)15-10-3-4-14-6-11(10)16(19)20/h1-6H,(H,14,15)(H,17,18)
InChIKeyRDKFEVJTHGVRDS-UHFFFAOYSA-N
MW277.21 g/mol
LogP2.57
Rot. Bonds4

About 2-fluoro-4-[(3-nitro-4-pyridinyl)amino]benzoic acid

2-fluoro-4-[(3-nitro-4-pyridinyl)amino]benzoic acid (PubChem CID 107793424) has the molecular formula C12H8FN3O4 and a molecular weight of 277.21 g/mol. Its IUPAC name is 2-fluoro-4-[(3-nitro-4-pyridinyl)amino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[(3-nitro-4-pyridinyl)amino]benzoic acid
PubChem CID107793424
Molecular FormulaC12H8FN3O4
Molecular Weight277.21 g/mol
Exact Mass277.05
IUPAC Name2-fluoro-4-[(3-nitro-4-pyridinyl)amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ccncc2[N+](=O)[O-])cc1F
InChIInChI=1S/C12H8FN3O4/c13-9-5-7(1-2-8(9)12(17)18)15-10-3-4-14-6-11(10)16(19)20/h1-6H,(H,14,15)(H,17,18)
InChIKeyRDKFEVJTHGVRDS-UHFFFAOYSA-N
XLogP2.57
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.21
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-fluoro-4-[(3-nitro-4-pyridinyl)amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(3-nitro-4-pyridinyl)amino]benzoic acid?
The IUPAC name of 2-fluoro-4-[(3-nitro-4-pyridinyl)amino]benzoic acid (CID 107793424) is 2-fluoro-4-[(3-nitro-4-pyridinyl)amino]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[(3-nitro-4-pyridinyl)amino]benzoic acid?
The canonical SMILES for 2-fluoro-4-[(3-nitro-4-pyridinyl)amino]benzoic acid is O=C(O)c1ccc(Nc2ccncc2[N+](=O)[O-])cc1F.
What is the InChIKey of 2-fluoro-4-[(3-nitro-4-pyridinyl)amino]benzoic acid?
The InChIKey is RDKFEVJTHGVRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FN3O4/c13-9-5-7(1-2-8(9)12(17)18)15-10-3-4-14-6-11(10)16(19)20/h1-6H,(H,14,15)(H,17,18).
What are the key properties of 2-fluoro-4-[(3-nitro-4-pyridinyl)amino]benzoic acid?
2-fluoro-4-[(3-nitro-4-pyridinyl)amino]benzoic acid has a molecular weight of 277.21 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(3-nitro-4-pyridinyl)amino]benzoic acid is sourced from PubChem (CID 107793424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).