1-(2,5-dimethylphenyl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone

C16H16N2O4 — CID 3295107

IUPAC1-(2,5-dimethylphenyl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone
SMILESCc1ccc(C)c(C(=O)COc2ccc(C)nc2[N+](=O)[O-])c1
InChIInChI=1S/C16H16N2O4/c1-10-4-5-11(2)13(8-10)14(19)9-22-15-7-6-12(3)17-16(15)18(20)21/h4-8H,9H2,1-3H3
InChIKeyUSDUNLLBXCHHRG-UHFFFAOYSA-N
MW300.31 g/mol
LogP3.18
Rot. Bonds5

About 1-(2,5-dimethylphenyl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone

1-(2,5-dimethylphenyl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone (PubChem CID 3295107) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone
PubChem CID3295107
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name1-(2,5-dimethylphenyl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone
SMILESCc1ccc(C)c(C(=O)COc2ccc(C)nc2[N+](=O)[O-])c1
InChIInChI=1S/C16H16N2O4/c1-10-4-5-11(2)13(8-10)14(19)9-22-15-7-6-12(3)17-16(15)18(20)21/h4-8H,9H2,1-3H3
InChIKeyUSDUNLLBXCHHRG-UHFFFAOYSA-N
XLogP3.18
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.18
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'}

Analyze 1-(2,5-dimethylphenyl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone 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 1-(2,5-dimethylphenyl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone?
The IUPAC name of 1-(2,5-dimethylphenyl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone (CID 3295107) is 1-(2,5-dimethylphenyl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone?
The canonical SMILES for 1-(2,5-dimethylphenyl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone is Cc1ccc(C)c(C(=O)COc2ccc(C)nc2[N+](=O)[O-])c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone?
The InChIKey is USDUNLLBXCHHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-10-4-5-11(2)13(8-10)14(19)9-22-15-7-6-12(3)17-16(15)18(20)21/h4-8H,9H2,1-3H3.
What are the key properties of 1-(2,5-dimethylphenyl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone?
1-(2,5-dimethylphenyl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone has a molecular weight of 300.31 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone is sourced from PubChem (CID 3295107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).