2-fluoro-4-[(5-methyl-3-nitro-2-pyridinyl)amino]benzoic acid

C13H10FN3O4 — CID 107793252

IUPAC2-fluoro-4-[(5-methyl-3-nitro-2-pyridinyl)amino]benzoic acid
SMILESCc1cnc(Nc2ccc(C(=O)O)c(F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H10FN3O4/c1-7-4-11(17(20)21)12(15-6-7)16-8-2-3-9(13(18)19)10(14)5-8/h2-6H,1H3,(H,15,16)(H,18,19)
InChIKeyWFAOZFLEFCSSFO-UHFFFAOYSA-N
MW291.24 g/mol
LogP2.88
Rot. Bonds4

About 2-fluoro-4-[(5-methyl-3-nitro-2-pyridinyl)amino]benzoic acid

2-fluoro-4-[(5-methyl-3-nitro-2-pyridinyl)amino]benzoic acid (PubChem CID 107793252) has the molecular formula C13H10FN3O4 and a molecular weight of 291.24 g/mol. Its IUPAC name is 2-fluoro-4-[(5-methyl-3-nitro-2-pyridinyl)amino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[(5-methyl-3-nitro-2-pyridinyl)amino]benzoic acid
PubChem CID107793252
Molecular FormulaC13H10FN3O4
Molecular Weight291.24 g/mol
Exact Mass291.07
IUPAC Name2-fluoro-4-[(5-methyl-3-nitro-2-pyridinyl)amino]benzoic acid
SMILESCc1cnc(Nc2ccc(C(=O)O)c(F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H10FN3O4/c1-7-4-11(17(20)21)12(15-6-7)16-8-2-3-9(13(18)19)10(14)5-8/h2-6H,1H3,(H,15,16)(H,18,19)
InChIKeyWFAOZFLEFCSSFO-UHFFFAOYSA-N
XLogP2.88
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.24
LogP ≤ 52.88
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(5-methyl-3-nitro-2-pyridinyl)amino]benzoic acid?
The IUPAC name of 2-fluoro-4-[(5-methyl-3-nitro-2-pyridinyl)amino]benzoic acid (CID 107793252) is 2-fluoro-4-[(5-methyl-3-nitro-2-pyridinyl)amino]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[(5-methyl-3-nitro-2-pyridinyl)amino]benzoic acid?
The canonical SMILES for 2-fluoro-4-[(5-methyl-3-nitro-2-pyridinyl)amino]benzoic acid is Cc1cnc(Nc2ccc(C(=O)O)c(F)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-fluoro-4-[(5-methyl-3-nitro-2-pyridinyl)amino]benzoic acid?
The InChIKey is WFAOZFLEFCSSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3O4/c1-7-4-11(17(20)21)12(15-6-7)16-8-2-3-9(13(18)19)10(14)5-8/h2-6H,1H3,(H,15,16)(H,18,19).
What are the key properties of 2-fluoro-4-[(5-methyl-3-nitro-2-pyridinyl)amino]benzoic acid?
2-fluoro-4-[(5-methyl-3-nitro-2-pyridinyl)amino]benzoic acid has a molecular weight of 291.24 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(5-methyl-3-nitro-2-pyridinyl)amino]benzoic acid is sourced from PubChem (CID 107793252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).