1-(2-methoxyethyl)-3-nitro-5-(trifluoromethyl)pyridin-2-one

C9H9F3N2O4 — CID 157041838

IUPAC1-(2-methoxyethyl)-3-nitro-5-(trifluoromethyl)pyridin-2-one
SMILESCOCCn1cc(C(F)(F)F)cc([N+](=O)[O-])c1=O
InChIInChI=1S/C9H9F3N2O4/c1-18-3-2-13-5-6(9(10,11)12)4-7(8(13)15)14(16)17/h4-5H,2-3H2,1H3
InChIKeyYBJLHLNFVWMVGI-UHFFFAOYSA-N
MW266.17 g/mol
LogP1.42
Rot. Bonds4

About 1-(2-methoxyethyl)-3-nitro-5-(trifluoromethyl)pyridin-2-one

1-(2-methoxyethyl)-3-nitro-5-(trifluoromethyl)pyridin-2-one (PubChem CID 157041838) has the molecular formula C9H9F3N2O4 and a molecular weight of 266.17 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-nitro-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-nitro-5-(trifluoromethyl)pyridin-2-one
PubChem CID157041838
Molecular FormulaC9H9F3N2O4
Molecular Weight266.17 g/mol
Exact Mass266.05
IUPAC Name1-(2-methoxyethyl)-3-nitro-5-(trifluoromethyl)pyridin-2-one
SMILESCOCCn1cc(C(F)(F)F)cc([N+](=O)[O-])c1=O
InChIInChI=1S/C9H9F3N2O4/c1-18-3-2-13-5-6(9(10,11)12)4-7(8(13)15)14(16)17/h4-5H,2-3H2,1H3
InChIKeyYBJLHLNFVWMVGI-UHFFFAOYSA-N
XLogP1.42
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.17
LogP ≤ 51.42
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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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-nitro-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-(2-methoxyethyl)-3-nitro-5-(trifluoromethyl)pyridin-2-one (CID 157041838) is 1-(2-methoxyethyl)-3-nitro-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-(2-methoxyethyl)-3-nitro-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-(2-methoxyethyl)-3-nitro-5-(trifluoromethyl)pyridin-2-one is COCCn1cc(C(F)(F)F)cc([N+](=O)[O-])c1=O.
What is the InChIKey of 1-(2-methoxyethyl)-3-nitro-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is YBJLHLNFVWMVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O4/c1-18-3-2-13-5-6(9(10,11)12)4-7(8(13)15)14(16)17/h4-5H,2-3H2,1H3.
What are the key properties of 1-(2-methoxyethyl)-3-nitro-5-(trifluoromethyl)pyridin-2-one?
1-(2-methoxyethyl)-3-nitro-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 266.17 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-nitro-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 157041838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).