3-(3-fluoro-4-pyridinyl)-5-nitrobenzoic acid

C12H7FN2O4 — CID 113447379

IUPAC3-(3-fluoro-4-pyridinyl)-5-nitrobenzoic acid
SMILESO=C(O)c1cc(-c2ccncc2F)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H7FN2O4/c13-11-6-14-2-1-10(11)7-3-8(12(16)17)5-9(4-7)15(18)19/h1-6H,(H,16,17)
InChIKeyOSRYXTZUNAOIDI-UHFFFAOYSA-N
MW262.20 g/mol
LogP2.49
Rot. Bonds3

About 3-(3-fluoro-4-pyridinyl)-5-nitrobenzoic acid

3-(3-fluoro-4-pyridinyl)-5-nitrobenzoic acid (PubChem CID 113447379) has the molecular formula C12H7FN2O4 and a molecular weight of 262.20 g/mol. Its IUPAC name is 3-(3-fluoro-4-pyridinyl)-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-(3-fluoro-4-pyridinyl)-5-nitrobenzoic acid
PubChem CID113447379
Molecular FormulaC12H7FN2O4
Molecular Weight262.20 g/mol
Exact Mass262.04
IUPAC Name3-(3-fluoro-4-pyridinyl)-5-nitrobenzoic acid
SMILESO=C(O)c1cc(-c2ccncc2F)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H7FN2O4/c13-11-6-14-2-1-10(11)7-3-8(12(16)17)5-9(4-7)15(18)19/h1-6H,(H,16,17)
InChIKeyOSRYXTZUNAOIDI-UHFFFAOYSA-N
XLogP2.49
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.20
LogP ≤ 52.49
H-Bond Donors ≤ 51
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'}

Analyze 3-(3-fluoro-4-pyridinyl)-5-nitrobenzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-(2,3-difluorophenyl)-5-nitrobenzoic acid
CID 53225943
3-(3-fluoro-2-methylphenyl)-5-nitrobenzoic acid
CID 53225536
methyl 3-(3-methyl-4-pyridinyl)-5-nitrobenzoate
CID 115512519
3-(2-chlorophenyl)-5-nitrobenzoic acid
CID 53225811
3-nitro-5-(2,4,5-trimethylphenyl)benzoic acid
CID 115512505
3-(3-hydroxyphenyl)-5-nitrobenzoic acid
CID 53224979
3-(4-hydroxyphenyl)-5-nitrobenzoic acid
CID 53225002
3-(2,3-dichlorophenyl)-5-nitrobenzoic acid
CID 53227665
sodium;3,5-dinitrobenzoic acid;hydride
CID 173208447
3-(5-methyl-2-pyridinyl)-5-nitrobenzoic acid
CID 90329551
3-(4-acetylphenyl)-5-nitrobenzoic acid
CID 53226058
3-(5-methylthiophen-2-yl)-5-nitrobenzoic acid
CID 113326109

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-pyridinyl)-5-nitrobenzoic acid?
The IUPAC name of 3-(3-fluoro-4-pyridinyl)-5-nitrobenzoic acid (CID 113447379) is 3-(3-fluoro-4-pyridinyl)-5-nitrobenzoic acid.
What is the SMILES notation for 3-(3-fluoro-4-pyridinyl)-5-nitrobenzoic acid?
The canonical SMILES for 3-(3-fluoro-4-pyridinyl)-5-nitrobenzoic acid is O=C(O)c1cc(-c2ccncc2F)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(3-fluoro-4-pyridinyl)-5-nitrobenzoic acid?
The InChIKey is OSRYXTZUNAOIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7FN2O4/c13-11-6-14-2-1-10(11)7-3-8(12(16)17)5-9(4-7)15(18)19/h1-6H,(H,16,17).
What are the key properties of 3-(3-fluoro-4-pyridinyl)-5-nitrobenzoic acid?
3-(3-fluoro-4-pyridinyl)-5-nitrobenzoic acid has a molecular weight of 262.20 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-pyridinyl)-5-nitrobenzoic acid is sourced from PubChem (CID 113447379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).