methyl 2-[4-methyl-5-nitro-6-(trifluoromethoxy)-3-pyridinyl]acetate

C10H9F3N2O5 — CID 134668887

IUPACmethyl 2-[4-methyl-5-nitro-6-(trifluoromethoxy)-3-pyridinyl]acetate
SMILESCOC(=O)Cc1cnc(OC(F)(F)F)c([N+](=O)[O-])c1C
InChIInChI=1S/C10H9F3N2O5/c1-5-6(3-7(16)19-2)4-14-9(8(5)15(17)18)20-10(11,12)13/h4H,3H2,1-2H3
InChIKeyGSBBUPNUZMLOAM-UHFFFAOYSA-N
MW294.19 g/mol
LogP1.91
Rot. Bonds4

About methyl 2-[4-methyl-5-nitro-6-(trifluoromethoxy)-3-pyridinyl]acetate

methyl 2-[4-methyl-5-nitro-6-(trifluoromethoxy)-3-pyridinyl]acetate (PubChem CID 134668887) has the molecular formula C10H9F3N2O5 and a molecular weight of 294.19 g/mol. Its IUPAC name is methyl 2-[4-methyl-5-nitro-6-(trifluoromethoxy)-3-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-methyl-5-nitro-6-(trifluoromethoxy)-3-pyridinyl]acetate
PubChem CID134668887
Molecular FormulaC10H9F3N2O5
Molecular Weight294.19 g/mol
Exact Mass294.05
IUPAC Namemethyl 2-[4-methyl-5-nitro-6-(trifluoromethoxy)-3-pyridinyl]acetate
SMILESCOC(=O)Cc1cnc(OC(F)(F)F)c([N+](=O)[O-])c1C
InChIInChI=1S/C10H9F3N2O5/c1-5-6(3-7(16)19-2)4-14-9(8(5)15(17)18)20-10(11,12)13/h4H,3H2,1-2H3
InChIKeyGSBBUPNUZMLOAM-UHFFFAOYSA-N
XLogP1.91
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.19
LogP ≤ 51.91
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 2-[4-methyl-5-nitro-6-(trifluoromethoxy)-3-pyridinyl]acetate 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

5-iodo-4-methyl-3-nitro-2-(trifluoromethoxy)pyridine
CID 134666993
ethyl 2-[5-methoxy-3-nitro-2-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134662679
ethyl 2-[5-hydroxy-3-nitro-2-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134666685
methyl 2-[5-hydroxy-4-nitro-3-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134678454
methyl 2-[5-methoxy-3-nitro-4-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134668265
5-methyl-4-nitro-6-(trifluoromethoxy)pyridine-3-carbaldehyde
CID 134682378
5-methyl-4-nitro-2-(trifluoromethoxy)pyridin-3-ol
CID 130111832
methyl 2-[4-iodo-6-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134660761
methyl 2-[3-nitro-6-(trifluoromethoxy)-2-(trifluoromethyl)-4-pyridinyl]acetate
CID 133087641
[5-iodo-3-nitro-2-(trifluoromethoxy)-4-pyridinyl]methanol
CID 134676231
methyl 2-[4-(difluoromethyl)-5-methyl-6-nitro-3-pyridinyl]acetate
CID 133098665
methyl 2-[5-(chloromethyl)-6-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetate
CID 134673172

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-methyl-5-nitro-6-(trifluoromethoxy)-3-pyridinyl]acetate?
The IUPAC name of methyl 2-[4-methyl-5-nitro-6-(trifluoromethoxy)-3-pyridinyl]acetate (CID 134668887) is methyl 2-[4-methyl-5-nitro-6-(trifluoromethoxy)-3-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[4-methyl-5-nitro-6-(trifluoromethoxy)-3-pyridinyl]acetate?
The canonical SMILES for methyl 2-[4-methyl-5-nitro-6-(trifluoromethoxy)-3-pyridinyl]acetate is COC(=O)Cc1cnc(OC(F)(F)F)c([N+](=O)[O-])c1C.
What is the InChIKey of methyl 2-[4-methyl-5-nitro-6-(trifluoromethoxy)-3-pyridinyl]acetate?
The InChIKey is GSBBUPNUZMLOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2O5/c1-5-6(3-7(16)19-2)4-14-9(8(5)15(17)18)20-10(11,12)13/h4H,3H2,1-2H3.
What are the key properties of methyl 2-[4-methyl-5-nitro-6-(trifluoromethoxy)-3-pyridinyl]acetate?
methyl 2-[4-methyl-5-nitro-6-(trifluoromethoxy)-3-pyridinyl]acetate has a molecular weight of 294.19 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-methyl-5-nitro-6-(trifluoromethoxy)-3-pyridinyl]acetate is sourced from PubChem (CID 134668887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).