1-(1,4-dioxan-2-ylmethyl)-3-nitro-5-(trifluoromethyl)pyridin-2-one

C11H11F3N2O5 — CID 157042315

IUPAC1-(1,4-dioxan-2-ylmethyl)-3-nitro-5-(trifluoromethyl)pyridin-2-one
SMILESO=c1c([N+](=O)[O-])cc(C(F)(F)F)cn1CC1COCCO1
InChIInChI=1S/C11H11F3N2O5/c12-11(13,14)7-3-9(16(18)19)10(17)15(4-7)5-8-6-20-1-2-21-8/h3-4,8H,1-2,5-6H2
InChIKeyGEYDZVQVBJWCNU-UHFFFAOYSA-N
MW308.21 g/mol
LogP1.19
Rot. Bonds3

About 1-(1,4-dioxan-2-ylmethyl)-3-nitro-5-(trifluoromethyl)pyridin-2-one

1-(1,4-dioxan-2-ylmethyl)-3-nitro-5-(trifluoromethyl)pyridin-2-one (PubChem CID 157042315) has the molecular formula C11H11F3N2O5 and a molecular weight of 308.21 g/mol. Its IUPAC name is 1-(1,4-dioxan-2-ylmethyl)-3-nitro-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-(1,4-dioxan-2-ylmethyl)-3-nitro-5-(trifluoromethyl)pyridin-2-one
PubChem CID157042315
Molecular FormulaC11H11F3N2O5
Molecular Weight308.21 g/mol
Exact Mass308.06
IUPAC Name1-(1,4-dioxan-2-ylmethyl)-3-nitro-5-(trifluoromethyl)pyridin-2-one
SMILESO=c1c([N+](=O)[O-])cc(C(F)(F)F)cn1CC1COCCO1
InChIInChI=1S/C11H11F3N2O5/c12-11(13,14)7-3-9(16(18)19)10(17)15(4-7)5-8-6-20-1-2-21-8/h3-4,8H,1-2,5-6H2
InChIKeyGEYDZVQVBJWCNU-UHFFFAOYSA-N
XLogP1.19
TPSA83.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.21
LogP ≤ 51.19
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'}

Analyze 1-(1,4-dioxan-2-ylmethyl)-3-nitro-5-(trifluoromethyl)pyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
1-(4-Methoxyoxan-3-yl)-3-nitro-5-(trifluoromethyl)pyridin-2-one
CID 157042073
1-[(3R)-4-hydroxyoxan-3-yl]-3-nitro-5-(trifluoromethyl)pyridin-2-one
CID 157042338
1-(1,4-Dioxan-2-ylmethyl)-3-isothiocyanato-5-(trifluoromethyl)pyridin-2-one
CID 157042361
1-(4-Hydroxyoxan-3-yl)-3-nitro-5-(trifluoromethyl)pyridin-2-one
CID 157042472
3-Amino-1-(1,4-dioxan-2-ylmethyl)-5-(trifluoromethyl)pyridin-2-one
CID 157042484
1-[(3R,4R)-4-methoxyoxan-3-yl]-3-nitro-5-(trifluoromethyl)pyridin-2-one
CID 166507282
1-[(3R,4R)-4-hydroxyoxan-3-yl]-3-nitro-5-(trifluoromethyl)pyridin-2-one
CID 166507308
1-[(3S,4R)-3-hydroxyoxan-4-yl]-3-nitro-5-(trifluoromethyl)pyridin-2-one
CID 166507338
1-[(4R)-4-methoxyoxan-3-yl]-3-nitro-5-(trifluoromethyl)pyridin-2-one
CID 170109962
1-[(4R)-4-hydroxyoxan-3-yl]-3-nitro-5-(trifluoromethyl)pyridin-2-one
CID 170109963

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxan-2-ylmethyl)-3-nitro-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-(1,4-dioxan-2-ylmethyl)-3-nitro-5-(trifluoromethyl)pyridin-2-one (CID 157042315) is 1-(1,4-dioxan-2-ylmethyl)-3-nitro-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-(1,4-dioxan-2-ylmethyl)-3-nitro-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-(1,4-dioxan-2-ylmethyl)-3-nitro-5-(trifluoromethyl)pyridin-2-one is O=c1c([N+](=O)[O-])cc(C(F)(F)F)cn1CC1COCCO1.
What is the InChIKey of 1-(1,4-dioxan-2-ylmethyl)-3-nitro-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is GEYDZVQVBJWCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O5/c12-11(13,14)7-3-9(16(18)19)10(17)15(4-7)5-8-6-20-1-2-21-8/h3-4,8H,1-2,5-6H2.
What are the key properties of 1-(1,4-dioxan-2-ylmethyl)-3-nitro-5-(trifluoromethyl)pyridin-2-one?
1-(1,4-dioxan-2-ylmethyl)-3-nitro-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 308.21 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxan-2-ylmethyl)-3-nitro-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 157042315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).