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

C9H6F3IN2O5 — CID 134665848

IUPACmethyl 2-[6-iodo-4-nitro-5-(trifluoromethoxy)-2-pyridinyl]acetate
SMILESCOC(=O)Cc1cc([N+](=O)[O-])c(OC(F)(F)F)c(I)n1
InChIInChI=1S/C9H6F3IN2O5/c1-19-6(16)3-4-2-5(15(17)18)7(8(13)14-4)20-9(10,11)12/h2H,3H2,1H3
InChIKeyHGWOECSZJWIWIL-UHFFFAOYSA-N
MW406.05 g/mol
LogP2.21
Rot. Bonds4

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

methyl 2-[6-iodo-4-nitro-5-(trifluoromethoxy)-2-pyridinyl]acetate (PubChem CID 134665848) has the molecular formula C9H6F3IN2O5 and a molecular weight of 406.05 g/mol. Its IUPAC name is methyl 2-[6-iodo-4-nitro-5-(trifluoromethoxy)-2-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-iodo-4-nitro-5-(trifluoromethoxy)-2-pyridinyl]acetate
PubChem CID134665848
Molecular FormulaC9H6F3IN2O5
Molecular Weight406.05 g/mol
Exact Mass405.93
IUPAC Namemethyl 2-[6-iodo-4-nitro-5-(trifluoromethoxy)-2-pyridinyl]acetate
SMILESCOC(=O)Cc1cc([N+](=O)[O-])c(OC(F)(F)F)c(I)n1
InChIInChI=1S/C9H6F3IN2O5/c1-19-6(16)3-4-2-5(15(17)18)7(8(13)14-4)20-9(10,11)12/h2H,3H2,1H3
InChIKeyHGWOECSZJWIWIL-UHFFFAOYSA-N
XLogP2.21
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.05
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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

methyl 2-[6-fluoro-4-nitro-5-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134680834
2-[5-methoxy-4-nitro-6-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 134670335
methyl 2-[3-methoxy-5-nitro-4-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134677978
methyl 2-[2-methoxy-4-nitro-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134668032
methyl 2-[6-bromo-5-(difluoromethyl)-4-nitro-2-pyridinyl]acetate
CID 134675383
methyl 2-[4-(fluoromethyl)-5-iodo-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134663047
6-iodo-4-nitro-3-(trifluoromethoxy)pyridine-2-carbonyl chloride
CID 134660245
methyl 2-[5-(difluoromethyl)-4-nitro-2-pyridinyl]acetate
CID 134673326
ethyl 2-[5-(difluoromethyl)-4-nitro-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134682803
methyl 2-[3-nitro-6-(trifluoromethoxy)-2-(trifluoromethyl)-4-pyridinyl]acetate
CID 133087641
methyl 2-[4-iodo-6-(trifluoromethyl)-2-pyridinyl]acetate
CID 133097135
methyl 2-[2-iodo-6-(trifluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]acetate
CID 134669964

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-iodo-4-nitro-5-(trifluoromethoxy)-2-pyridinyl]acetate?
The IUPAC name of methyl 2-[6-iodo-4-nitro-5-(trifluoromethoxy)-2-pyridinyl]acetate (CID 134665848) is methyl 2-[6-iodo-4-nitro-5-(trifluoromethoxy)-2-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[6-iodo-4-nitro-5-(trifluoromethoxy)-2-pyridinyl]acetate?
The canonical SMILES for methyl 2-[6-iodo-4-nitro-5-(trifluoromethoxy)-2-pyridinyl]acetate is COC(=O)Cc1cc([N+](=O)[O-])c(OC(F)(F)F)c(I)n1.
What is the InChIKey of methyl 2-[6-iodo-4-nitro-5-(trifluoromethoxy)-2-pyridinyl]acetate?
The InChIKey is HGWOECSZJWIWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3IN2O5/c1-19-6(16)3-4-2-5(15(17)18)7(8(13)14-4)20-9(10,11)12/h2H,3H2,1H3.
What are the key properties of methyl 2-[6-iodo-4-nitro-5-(trifluoromethoxy)-2-pyridinyl]acetate?
methyl 2-[6-iodo-4-nitro-5-(trifluoromethoxy)-2-pyridinyl]acetate has a molecular weight of 406.05 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-iodo-4-nitro-5-(trifluoromethoxy)-2-pyridinyl]acetate is sourced from PubChem (CID 134665848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).