methyl 5-nitro-6-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate

C14H10F3N3O4 — CID 2746929

IUPACmethyl 5-nitro-6-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(Nc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H10F3N3O4/c1-24-13(21)8-5-11(20(22)23)12(18-7-8)19-10-4-2-3-9(6-10)14(15,16)17/h2-7H,1H3,(H,18,19)
InChIKeyUHGVSVCHYIOYKF-UHFFFAOYSA-N
MW341.25 g/mol
LogP3.54
Rot. Bonds4

About methyl 5-nitro-6-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate

methyl 5-nitro-6-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate (PubChem CID 2746929) has the molecular formula C14H10F3N3O4 and a molecular weight of 341.25 g/mol. Its IUPAC name is methyl 5-nitro-6-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-nitro-6-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
PubChem CID2746929
Molecular FormulaC14H10F3N3O4
Molecular Weight341.25 g/mol
Exact Mass341.06
IUPAC Namemethyl 5-nitro-6-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(Nc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H10F3N3O4/c1-24-13(21)8-5-11(20(22)23)12(18-7-8)19-10-4-2-3-9(6-10)14(15,16)17/h2-7H,1H3,(H,18,19)
InChIKeyUHGVSVCHYIOYKF-UHFFFAOYSA-N
XLogP3.54
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 methyl 5-nitro-6-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate?
The IUPAC name of methyl 5-nitro-6-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate (CID 2746929) is methyl 5-nitro-6-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-nitro-6-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-nitro-6-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate is COC(=O)c1cnc(Nc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 5-nitro-6-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate?
The InChIKey is UHGVSVCHYIOYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3O4/c1-24-13(21)8-5-11(20(22)23)12(18-7-8)19-10-4-2-3-9(6-10)14(15,16)17/h2-7H,1H3,(H,18,19).
What are the key properties of methyl 5-nitro-6-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate?
methyl 5-nitro-6-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate has a molecular weight of 341.25 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-nitro-6-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate is sourced from PubChem (CID 2746929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).