ethyl 2-[4-iodo-3-nitro-6-(trifluoromethoxy)-2-pyridinyl]acetate

C10H8F3IN2O5 — CID 134678356

IUPACethyl 2-[4-iodo-3-nitro-6-(trifluoromethoxy)-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1nc(OC(F)(F)F)cc(I)c1[N+](=O)[O-]
InChIInChI=1S/C10H8F3IN2O5/c1-2-20-8(17)4-6-9(16(18)19)5(14)3-7(15-6)21-10(11,12)13/h3H,2,4H2,1H3
InChIKeyNNELKWXWESJERB-UHFFFAOYSA-N
MW420.08 g/mol
LogP2.60
Rot. Bonds5

About ethyl 2-[4-iodo-3-nitro-6-(trifluoromethoxy)-2-pyridinyl]acetate

ethyl 2-[4-iodo-3-nitro-6-(trifluoromethoxy)-2-pyridinyl]acetate (PubChem CID 134678356) has the molecular formula C10H8F3IN2O5 and a molecular weight of 420.08 g/mol. Its IUPAC name is ethyl 2-[4-iodo-3-nitro-6-(trifluoromethoxy)-2-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-iodo-3-nitro-6-(trifluoromethoxy)-2-pyridinyl]acetate
PubChem CID134678356
Molecular FormulaC10H8F3IN2O5
Molecular Weight420.08 g/mol
Exact Mass419.94
IUPAC Nameethyl 2-[4-iodo-3-nitro-6-(trifluoromethoxy)-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1nc(OC(F)(F)F)cc(I)c1[N+](=O)[O-]
InChIInChI=1S/C10H8F3IN2O5/c1-2-20-8(17)4-6-9(16(18)19)5(14)3-7(15-6)21-10(11,12)13/h3H,2,4H2,1H3
InChIKeyNNELKWXWESJERB-UHFFFAOYSA-N
XLogP2.60
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.08
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-methyl-3-nitro-6-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134678991
ethyl 2-[6-methoxy-3-nitro-4-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134670252
ethyl 2-[3-(difluoromethyl)-4-iodo-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134679122
ethyl 2-[3-(chloromethyl)-4-iodo-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134681211
ethyl 2-[2-(bromomethyl)-4-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134659026
ethyl 2-[4-iodo-3-nitro-5-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134681584
methyl 2-[4-methoxy-3-nitro-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134668272
ethyl 2-[2-fluoro-4-nitro-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134665024
ethyl 2-[4-fluoro-3-methyl-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134659708
ethyl 2-[3-iodo-2-methyl-6-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134659970
ethyl 2-[6-methyl-3-nitro-2-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134672629
ethyl 2-[3-methoxy-4-methyl-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134681853

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-iodo-3-nitro-6-(trifluoromethoxy)-2-pyridinyl]acetate?
The IUPAC name of ethyl 2-[4-iodo-3-nitro-6-(trifluoromethoxy)-2-pyridinyl]acetate (CID 134678356) is ethyl 2-[4-iodo-3-nitro-6-(trifluoromethoxy)-2-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[4-iodo-3-nitro-6-(trifluoromethoxy)-2-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[4-iodo-3-nitro-6-(trifluoromethoxy)-2-pyridinyl]acetate is CCOC(=O)Cc1nc(OC(F)(F)F)cc(I)c1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[4-iodo-3-nitro-6-(trifluoromethoxy)-2-pyridinyl]acetate?
The InChIKey is NNELKWXWESJERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3IN2O5/c1-2-20-8(17)4-6-9(16(18)19)5(14)3-7(15-6)21-10(11,12)13/h3H,2,4H2,1H3.
What are the key properties of ethyl 2-[4-iodo-3-nitro-6-(trifluoromethoxy)-2-pyridinyl]acetate?
ethyl 2-[4-iodo-3-nitro-6-(trifluoromethoxy)-2-pyridinyl]acetate has a molecular weight of 420.08 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-iodo-3-nitro-6-(trifluoromethoxy)-2-pyridinyl]acetate is sourced from PubChem (CID 134678356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).