2-[3-nitro-2-(trifluoromethyl)anilino]pyridine-3-carboxylic acid

C13H8F3N3O4 — CID 154389587

IUPAC2-[3-nitro-2-(trifluoromethyl)anilino]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1Nc1cccc([N+](=O)[O-])c1C(F)(F)F
InChIInChI=1S/C13H8F3N3O4/c14-13(15,16)10-8(4-1-5-9(10)19(22)23)18-11-7(12(20)21)3-2-6-17-11/h1-6H,(H,17,18)(H,20,21)
InChIKeyPZSKLUITWDVOOP-UHFFFAOYSA-N
MW327.22 g/mol
LogP3.45
Rot. Bonds4

About 2-[3-nitro-2-(trifluoromethyl)anilino]pyridine-3-carboxylic acid

2-[3-nitro-2-(trifluoromethyl)anilino]pyridine-3-carboxylic acid (PubChem CID 154389587) has the molecular formula C13H8F3N3O4 and a molecular weight of 327.22 g/mol. Its IUPAC name is 2-[3-nitro-2-(trifluoromethyl)anilino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-nitro-2-(trifluoromethyl)anilino]pyridine-3-carboxylic acid
PubChem CID154389587
Molecular FormulaC13H8F3N3O4
Molecular Weight327.22 g/mol
Exact Mass327.05
IUPAC Name2-[3-nitro-2-(trifluoromethyl)anilino]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1Nc1cccc([N+](=O)[O-])c1C(F)(F)F
InChIInChI=1S/C13H8F3N3O4/c14-13(15,16)10-8(4-1-5-9(10)19(22)23)18-11-7(12(20)21)3-2-6-17-11/h1-6H,(H,17,18)(H,20,21)
InChIKeyPZSKLUITWDVOOP-UHFFFAOYSA-N
XLogP3.45
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 53.45
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-[3-nitro-2-(trifluoromethyl)anilino]pyridine-3-carboxylic acid?
The IUPAC name of 2-[3-nitro-2-(trifluoromethyl)anilino]pyridine-3-carboxylic acid (CID 154389587) is 2-[3-nitro-2-(trifluoromethyl)anilino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[3-nitro-2-(trifluoromethyl)anilino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[3-nitro-2-(trifluoromethyl)anilino]pyridine-3-carboxylic acid is O=C(O)c1cccnc1Nc1cccc([N+](=O)[O-])c1C(F)(F)F.
What is the InChIKey of 2-[3-nitro-2-(trifluoromethyl)anilino]pyridine-3-carboxylic acid?
The InChIKey is PZSKLUITWDVOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N3O4/c14-13(15,16)10-8(4-1-5-9(10)19(22)23)18-11-7(12(20)21)3-2-6-17-11/h1-6H,(H,17,18)(H,20,21).
What are the key properties of 2-[3-nitro-2-(trifluoromethyl)anilino]pyridine-3-carboxylic acid?
2-[3-nitro-2-(trifluoromethyl)anilino]pyridine-3-carboxylic acid has a molecular weight of 327.22 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-nitro-2-(trifluoromethyl)anilino]pyridine-3-carboxylic acid is sourced from PubChem (CID 154389587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).