[2-(3-nitro-4-pyridinyl)-2-(trifluoromethyl)-3,4-dihydropyran-4-yl] acetate

C13H11F3N2O5 — CID 66652384

IUPAC[2-(3-nitro-4-pyridinyl)-2-(trifluoromethyl)-3,4-dihydropyran-4-yl] acetate
SMILESCC(=O)OC1C=COC(c2ccncc2[N+](=O)[O-])(C(F)(F)F)C1
InChIInChI=1S/C13H11F3N2O5/c1-8(19)23-9-3-5-22-12(6-9,13(14,15)16)10-2-4-17-7-11(10)18(20)21/h2-5,7,9H,6H2,1H3
InChIKeyFXXBFBOJVQLCCP-UHFFFAOYSA-N
MW332.23 g/mol
LogP2.61
Rot. Bonds3

About [2-(3-nitro-4-pyridinyl)-2-(trifluoromethyl)-3,4-dihydropyran-4-yl] acetate

[2-(3-nitro-4-pyridinyl)-2-(trifluoromethyl)-3,4-dihydropyran-4-yl] acetate (PubChem CID 66652384) has the molecular formula C13H11F3N2O5 and a molecular weight of 332.23 g/mol. Its IUPAC name is [2-(3-nitro-4-pyridinyl)-2-(trifluoromethyl)-3,4-dihydropyran-4-yl] acetate.

Molecular Properties

Compound Name[2-(3-nitro-4-pyridinyl)-2-(trifluoromethyl)-3,4-dihydropyran-4-yl] acetate
PubChem CID66652384
Molecular FormulaC13H11F3N2O5
Molecular Weight332.23 g/mol
Exact Mass332.06
IUPAC Name[2-(3-nitro-4-pyridinyl)-2-(trifluoromethyl)-3,4-dihydropyran-4-yl] acetate
SMILESCC(=O)OC1C=COC(c2ccncc2[N+](=O)[O-])(C(F)(F)F)C1
InChIInChI=1S/C13H11F3N2O5/c1-8(19)23-9-3-5-22-12(6-9,13(14,15)16)10-2-4-17-7-11(10)18(20)21/h2-5,7,9H,6H2,1H3
InChIKeyFXXBFBOJVQLCCP-UHFFFAOYSA-N
XLogP2.61
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.23
LogP ≤ 52.61
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'}

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Frequently Asked Questions

What is the IUPAC name of [2-(3-nitro-4-pyridinyl)-2-(trifluoromethyl)-3,4-dihydropyran-4-yl] acetate?
The IUPAC name of [2-(3-nitro-4-pyridinyl)-2-(trifluoromethyl)-3,4-dihydropyran-4-yl] acetate (CID 66652384) is [2-(3-nitro-4-pyridinyl)-2-(trifluoromethyl)-3,4-dihydropyran-4-yl] acetate.
What is the SMILES notation for [2-(3-nitro-4-pyridinyl)-2-(trifluoromethyl)-3,4-dihydropyran-4-yl] acetate?
The canonical SMILES for [2-(3-nitro-4-pyridinyl)-2-(trifluoromethyl)-3,4-dihydropyran-4-yl] acetate is CC(=O)OC1C=COC(c2ccncc2[N+](=O)[O-])(C(F)(F)F)C1.
What is the InChIKey of [2-(3-nitro-4-pyridinyl)-2-(trifluoromethyl)-3,4-dihydropyran-4-yl] acetate?
The InChIKey is FXXBFBOJVQLCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O5/c1-8(19)23-9-3-5-22-12(6-9,13(14,15)16)10-2-4-17-7-11(10)18(20)21/h2-5,7,9H,6H2,1H3.
What are the key properties of [2-(3-nitro-4-pyridinyl)-2-(trifluoromethyl)-3,4-dihydropyran-4-yl] acetate?
[2-(3-nitro-4-pyridinyl)-2-(trifluoromethyl)-3,4-dihydropyran-4-yl] acetate has a molecular weight of 332.23 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitro-4-pyridinyl)-2-(trifluoromethyl)-3,4-dihydropyran-4-yl] acetate is sourced from PubChem (CID 66652384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).