methyl 4-[[3-nitro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzoate

C15H11F3N2O5 — CID 1486028

IUPACmethyl 4-[[3-nitro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cc(C(F)(F)F)cc([N+](=O)[O-])c2=O)cc1
InChIInChI=1S/C15H11F3N2O5/c1-25-14(22)10-4-2-9(3-5-10)7-19-8-11(15(16,17)18)6-12(13(19)21)20(23)24/h2-6,8H,7H2,1H3
InChIKeyVQXUQVFAAXKZLR-UHFFFAOYSA-N
MW356.26 g/mol
LogP2.61
Rot. Bonds4

About methyl 4-[[3-nitro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzoate

methyl 4-[[3-nitro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzoate (PubChem CID 1486028) has the molecular formula C15H11F3N2O5 and a molecular weight of 356.26 g/mol. Its IUPAC name is methyl 4-[[3-nitro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-nitro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzoate
PubChem CID1486028
Molecular FormulaC15H11F3N2O5
Molecular Weight356.26 g/mol
Exact Mass356.06
IUPAC Namemethyl 4-[[3-nitro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cc(C(F)(F)F)cc([N+](=O)[O-])c2=O)cc1
InChIInChI=1S/C15H11F3N2O5/c1-25-14(22)10-4-2-9(3-5-10)7-19-8-11(15(16,17)18)6-12(13(19)21)20(23)24/h2-6,8H,7H2,1H3
InChIKeyVQXUQVFAAXKZLR-UHFFFAOYSA-N
XLogP2.61
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 52.61
H-Bond Donors ≤ 50
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'}

Analyze methyl 4-[[3-nitro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzoate 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 methyl 4-[[3-nitro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzoate?
The IUPAC name of methyl 4-[[3-nitro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzoate (CID 1486028) is methyl 4-[[3-nitro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[3-nitro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzoate?
The canonical SMILES for methyl 4-[[3-nitro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzoate is COC(=O)c1ccc(Cn2cc(C(F)(F)F)cc([N+](=O)[O-])c2=O)cc1.
What is the InChIKey of methyl 4-[[3-nitro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzoate?
The InChIKey is VQXUQVFAAXKZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O5/c1-25-14(22)10-4-2-9(3-5-10)7-19-8-11(15(16,17)18)6-12(13(19)21)20(23)24/h2-6,8H,7H2,1H3.
What are the key properties of methyl 4-[[3-nitro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzoate?
methyl 4-[[3-nitro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzoate has a molecular weight of 356.26 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-nitro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzoate is sourced from PubChem (CID 1486028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).