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

C10H6F6N2O5 — CID 133087641

IUPACmethyl 2-[3-nitro-6-(trifluoromethoxy)-2-(trifluoromethyl)-4-pyridinyl]acetate
SMILESCOC(=O)Cc1cc(OC(F)(F)F)nc(C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C10H6F6N2O5/c1-22-6(19)3-4-2-5(23-10(14,15)16)17-8(9(11,12)13)7(4)18(20)21/h2H,3H2,1H3
InChIKeyMVPRAUHBUXCUJR-UHFFFAOYSA-N
MW348.16 g/mol
LogP2.62
Rot. Bonds4

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

methyl 2-[3-nitro-6-(trifluoromethoxy)-2-(trifluoromethyl)-4-pyridinyl]acetate (PubChem CID 133087641) has the molecular formula C10H6F6N2O5 and a molecular weight of 348.16 g/mol. Its IUPAC name is methyl 2-[3-nitro-6-(trifluoromethoxy)-2-(trifluoromethyl)-4-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-nitro-6-(trifluoromethoxy)-2-(trifluoromethyl)-4-pyridinyl]acetate
PubChem CID133087641
Molecular FormulaC10H6F6N2O5
Molecular Weight348.16 g/mol
Exact Mass348.02
IUPAC Namemethyl 2-[3-nitro-6-(trifluoromethoxy)-2-(trifluoromethyl)-4-pyridinyl]acetate
SMILESCOC(=O)Cc1cc(OC(F)(F)F)nc(C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C10H6F6N2O5/c1-22-6(19)3-4-2-5(23-10(14,15)16)17-8(9(11,12)13)7(4)18(20)21/h2H,3H2,1H3
InChIKeyMVPRAUHBUXCUJR-UHFFFAOYSA-N
XLogP2.62
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.16
LogP ≤ 52.62
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-[3-nitro-6-(trifluoromethoxy)-2-(trifluoromethyl)-4-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

Ethyl 2,2-difluoro-2-(6-methoxy-3-nitropyridin-2-yl)acetate
CID 130366936
Ethyl 2-fluoro-2-(6-methoxy-3-nitro-2-pyridinyl)propanoate
CID 155932796
Ethyl 2-fluoro-2-(6-methoxy-3-nitro-2-pyridinyl)acetate
CID 155933039
2-Methoxy-5-nitro-4-pyridineacetic acid methyl ester
CID 11333606
2-(6-Methoxy-5-methyl-3-nitropyridin-2-yl)acetic acid
CID 44596706
2-(Difluoromethoxy)-3,6-dimethyl-5-nitropyridine
CID 44596585
Methyl 2-(2-fluorophenyl)-2-(6-methoxy-3-nitro-2-pyridinyl)acetate
CID 123644382
2-Methoxy-6-methyl-5-nitro-3-(trifluoromethyl)pyridine
CID 142477018
6-(Difluoromethoxy)-2,4-dimethyl-3-nitrosopyridine
CID 146283835
6-(Difluoromethoxy)-2,4-dimethyl-3-nitropyridine
CID 153376773
[2-(3-Amino-2,6-dimethoxypyridin-4-yl)acetyl] 2,2,2-trifluoroacetate
CID 153732027
Methyl 4-cyano-4-(6-methoxy-3-nitro-2-pyridinyl)butanoate
CID 121002218

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-nitro-6-(trifluoromethoxy)-2-(trifluoromethyl)-4-pyridinyl]acetate?
The IUPAC name of methyl 2-[3-nitro-6-(trifluoromethoxy)-2-(trifluoromethyl)-4-pyridinyl]acetate (CID 133087641) is methyl 2-[3-nitro-6-(trifluoromethoxy)-2-(trifluoromethyl)-4-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[3-nitro-6-(trifluoromethoxy)-2-(trifluoromethyl)-4-pyridinyl]acetate?
The canonical SMILES for methyl 2-[3-nitro-6-(trifluoromethoxy)-2-(trifluoromethyl)-4-pyridinyl]acetate is COC(=O)Cc1cc(OC(F)(F)F)nc(C(F)(F)F)c1[N+](=O)[O-].
What is the InChIKey of methyl 2-[3-nitro-6-(trifluoromethoxy)-2-(trifluoromethyl)-4-pyridinyl]acetate?
The InChIKey is MVPRAUHBUXCUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F6N2O5/c1-22-6(19)3-4-2-5(23-10(14,15)16)17-8(9(11,12)13)7(4)18(20)21/h2H,3H2,1H3.
What are the key properties of methyl 2-[3-nitro-6-(trifluoromethoxy)-2-(trifluoromethyl)-4-pyridinyl]acetate?
methyl 2-[3-nitro-6-(trifluoromethoxy)-2-(trifluoromethyl)-4-pyridinyl]acetate has a molecular weight of 348.16 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-nitro-6-(trifluoromethoxy)-2-(trifluoromethyl)-4-pyridinyl]acetate is sourced from PubChem (CID 133087641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).