1-(4-methoxyoxan-3-yl)-3-nitro-5-(trifluoromethyl)pyridin-2-one

C12H13F3N2O5 — CID 157042073

IUPAC1-(4-methoxyoxan-3-yl)-3-nitro-5-(trifluoromethyl)pyridin-2-one
SMILESCOC1CCOCC1n1cc(C(F)(F)F)cc([N+](=O)[O-])c1=O
InChIInChI=1S/C12H13F3N2O5/c1-21-10-2-3-22-6-9(10)16-5-7(12(13,14)15)4-8(11(16)18)17(19)20/h4-5,9-10H,2-3,6H2,1H3
InChIKeyYLLNIFVERXSAJN-UHFFFAOYSA-N
MW322.24 g/mol
LogP1.75
Rot. Bonds3

About 1-(4-methoxyoxan-3-yl)-3-nitro-5-(trifluoromethyl)pyridin-2-one

1-(4-methoxyoxan-3-yl)-3-nitro-5-(trifluoromethyl)pyridin-2-one (PubChem CID 157042073) has the molecular formula C12H13F3N2O5 and a molecular weight of 322.24 g/mol. Its IUPAC name is 1-(4-methoxyoxan-3-yl)-3-nitro-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-(4-methoxyoxan-3-yl)-3-nitro-5-(trifluoromethyl)pyridin-2-one
PubChem CID157042073
Molecular FormulaC12H13F3N2O5
Molecular Weight322.24 g/mol
Exact Mass322.08
IUPAC Name1-(4-methoxyoxan-3-yl)-3-nitro-5-(trifluoromethyl)pyridin-2-one
SMILESCOC1CCOCC1n1cc(C(F)(F)F)cc([N+](=O)[O-])c1=O
InChIInChI=1S/C12H13F3N2O5/c1-21-10-2-3-22-6-9(10)16-5-7(12(13,14)15)4-8(11(16)18)17(19)20/h4-5,9-10H,2-3,6H2,1H3
InChIKeyYLLNIFVERXSAJN-UHFFFAOYSA-N
XLogP1.75
TPSA83.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.24
LogP ≤ 51.75
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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Related Compounds

3-Amino-1-(4-methoxyoxan-3-yl)-5-(trifluoromethyl)pyridin-2-one
CID 157041573
3-isothiocyanato-1-[(3S,4R)-4-methoxyoxan-3-yl]-5-(trifluoromethyl)pyridin-2-one
CID 157041685
N-[1-[(3S,4R)-4-methoxyoxan-3-yl]-2-oxo-5-(trifluoromethyl)-3-pyridinyl]acetamide
CID 157041793
1-(2-Methoxyethyl)-3-nitro-5-(trifluoromethyl)pyridin-2-one
CID 157041838
1-[(4R)-3-hydroxyoxan-4-yl]-3-nitro-5-(trifluoromethyl)pyridin-2-one
CID 157041871
3-isothiocyanato-1-[(3R)-4-methoxyoxan-3-yl]-5-(trifluoromethyl)pyridin-2-one
CID 157042278
1-(1,4-Dioxan-2-ylmethyl)-3-nitro-5-(trifluoromethyl)pyridin-2-one
CID 157042315
1-[(3R)-4-hydroxyoxan-3-yl]-3-nitro-5-(trifluoromethyl)pyridin-2-one
CID 157042338
1-(4-Hydroxyoxan-3-yl)-3-nitro-5-(trifluoromethyl)pyridin-2-one
CID 157042472
3-amino-1-[(3S,4R)-4-methoxyoxan-3-yl]-5-(trifluoromethyl)pyridin-2-one
CID 157042504
3-isothiocyanato-1-[(3R,4R)-4-methoxyoxan-3-yl]-5-(trifluoromethyl)pyridin-2-one
CID 166507269
1-[(3R,4R)-4-methoxyoxan-3-yl]-3-nitro-5-(trifluoromethyl)pyridin-2-one
CID 166507282

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyoxan-3-yl)-3-nitro-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-(4-methoxyoxan-3-yl)-3-nitro-5-(trifluoromethyl)pyridin-2-one (CID 157042073) is 1-(4-methoxyoxan-3-yl)-3-nitro-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-(4-methoxyoxan-3-yl)-3-nitro-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-(4-methoxyoxan-3-yl)-3-nitro-5-(trifluoromethyl)pyridin-2-one is COC1CCOCC1n1cc(C(F)(F)F)cc([N+](=O)[O-])c1=O.
What is the InChIKey of 1-(4-methoxyoxan-3-yl)-3-nitro-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is YLLNIFVERXSAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O5/c1-21-10-2-3-22-6-9(10)16-5-7(12(13,14)15)4-8(11(16)18)17(19)20/h4-5,9-10H,2-3,6H2,1H3.
What are the key properties of 1-(4-methoxyoxan-3-yl)-3-nitro-5-(trifluoromethyl)pyridin-2-one?
1-(4-methoxyoxan-3-yl)-3-nitro-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 322.24 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyoxan-3-yl)-3-nitro-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 157042073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).