ethyl 2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]acetate

C10H9F3N2O4 — CID 121216107

IUPACethyl 2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1ncc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9F3N2O4/c1-2-19-9(16)4-7-8(15(17)18)3-6(5-14-7)10(11,12)13/h3,5H,2,4H2,1H3
InChIKeyMYEAFNOUSHSOIF-UHFFFAOYSA-N
MW278.19 g/mol
LogP2.11
Rot. Bonds4

About ethyl 2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]acetate

ethyl 2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]acetate (PubChem CID 121216107) has the molecular formula C10H9F3N2O4 and a molecular weight of 278.19 g/mol. Its IUPAC name is ethyl 2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]acetate
PubChem CID121216107
Molecular FormulaC10H9F3N2O4
Molecular Weight278.19 g/mol
Exact Mass278.05
IUPAC Nameethyl 2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1ncc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9F3N2O4/c1-2-19-9(16)4-7-8(15(17)18)3-6(5-14-7)10(11,12)13/h3,5H,2,4H2,1H3
InChIKeyMYEAFNOUSHSOIF-UHFFFAOYSA-N
XLogP2.11
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.19
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 118704084
sodium 2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]acetate
CID 139026452
ethyl 2-[2-fluoro-5-(trifluoromethyl)-3-pyridinyl]acetate
CID 133096484
1-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]ethanone
CID 167506629
ethyl 2-[4-iodo-3-nitro-5-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134681584
ethyl 4-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]butanoate
CID 68841546
ethyl 2-[2-methyl-5-nitro-3-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134671389
ethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
CID 2916371
ethyl 2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]acetate
CID 23255854
ethyl 2-[2-fluoro-4-nitro-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134665024
methyl 2-(5-hydroxy-3-nitro-2-pyridinyl)acetate
CID 133097183
diethyl 2-[2-nitro-4-(trifluoromethyl)benzoyl]propanedioate
CID 54118611

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]acetate?
The IUPAC name of ethyl 2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]acetate (CID 121216107) is ethyl 2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]acetate is CCOC(=O)Cc1ncc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]acetate?
The InChIKey is MYEAFNOUSHSOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2O4/c1-2-19-9(16)4-7-8(15(17)18)3-6(5-14-7)10(11,12)13/h3,5H,2,4H2,1H3.
What are the key properties of ethyl 2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]acetate?
ethyl 2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]acetate has a molecular weight of 278.19 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]acetate is sourced from PubChem (CID 121216107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).