2-acetyloxyethyl-dimethyl-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]azanium

C12H15F3N3O4+ — CID 70095603

IUPAC2-acetyloxyethyl-dimethyl-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]azanium
SMILESCC(=O)OCC[N+](C)(C)c1ncc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15F3N3O4/c1-8(19)22-5-4-18(2,3)11-10(17(20)21)6-9(7-16-11)12(13,14)15/h6-7H,4-5H2,1-3H3/q+1
InChIKeyASCSOEUAHMXUCK-UHFFFAOYSA-N
MW322.26 g/mol
LogP2.14
Rot. Bonds5

About 2-acetyloxyethyl-dimethyl-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]azanium

2-acetyloxyethyl-dimethyl-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]azanium (PubChem CID 70095603) has the molecular formula C12H15F3N3O4+ and a molecular weight of 322.26 g/mol. Its IUPAC name is 2-acetyloxyethyl-dimethyl-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]azanium.

Molecular Properties

Compound Name2-acetyloxyethyl-dimethyl-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]azanium
PubChem CID70095603
Molecular FormulaC12H15F3N3O4+
Molecular Weight322.26 g/mol
Exact Mass322.10
IUPAC Name2-acetyloxyethyl-dimethyl-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]azanium
SMILESCC(=O)OCC[N+](C)(C)c1ncc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15F3N3O4/c1-8(19)22-5-4-18(2,3)11-10(17(20)21)6-9(7-16-11)12(13,14)15/h6-7H,4-5H2,1-3H3/q+1
InChIKeyASCSOEUAHMXUCK-UHFFFAOYSA-N
XLogP2.14
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.26
LogP ≤ 52.14
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-acetyloxyethyl-dimethyl-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]azanium with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxyethyl-dimethyl-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]azanium?
The IUPAC name of 2-acetyloxyethyl-dimethyl-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]azanium (CID 70095603) is 2-acetyloxyethyl-dimethyl-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]azanium.
What is the SMILES notation for 2-acetyloxyethyl-dimethyl-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]azanium?
The canonical SMILES for 2-acetyloxyethyl-dimethyl-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]azanium is CC(=O)OCC[N+](C)(C)c1ncc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2-acetyloxyethyl-dimethyl-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]azanium?
The InChIKey is ASCSOEUAHMXUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N3O4/c1-8(19)22-5-4-18(2,3)11-10(17(20)21)6-9(7-16-11)12(13,14)15/h6-7H,4-5H2,1-3H3/q+1.
What are the key properties of 2-acetyloxyethyl-dimethyl-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]azanium?
2-acetyloxyethyl-dimethyl-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]azanium has a molecular weight of 322.26 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxyethyl-dimethyl-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]azanium is sourced from PubChem (CID 70095603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).