2-[(6-methyl-2-nitro-3-pyridinyl)oxy]-1-(2,4,5-trimethylphenyl)ethanone

C17H18N2O4 — CID 4039175

IUPAC2-[(6-methyl-2-nitro-3-pyridinyl)oxy]-1-(2,4,5-trimethylphenyl)ethanone
SMILESCc1ccc(OCC(=O)c2cc(C)c(C)cc2C)c([N+](=O)[O-])n1
InChIInChI=1S/C17H18N2O4/c1-10-7-12(3)14(8-11(10)2)15(20)9-23-16-6-5-13(4)18-17(16)19(21)22/h5-8H,9H2,1-4H3
InChIKeyHWIXCTXXQXSULW-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.49
Rot. Bonds5

About 2-[(6-methyl-2-nitro-3-pyridinyl)oxy]-1-(2,4,5-trimethylphenyl)ethanone

2-[(6-methyl-2-nitro-3-pyridinyl)oxy]-1-(2,4,5-trimethylphenyl)ethanone (PubChem CID 4039175) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 2-[(6-methyl-2-nitro-3-pyridinyl)oxy]-1-(2,4,5-trimethylphenyl)ethanone.

Molecular Properties

Compound Name2-[(6-methyl-2-nitro-3-pyridinyl)oxy]-1-(2,4,5-trimethylphenyl)ethanone
PubChem CID4039175
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name2-[(6-methyl-2-nitro-3-pyridinyl)oxy]-1-(2,4,5-trimethylphenyl)ethanone
SMILESCc1ccc(OCC(=O)c2cc(C)c(C)cc2C)c([N+](=O)[O-])n1
InChIInChI=1S/C17H18N2O4/c1-10-7-12(3)14(8-11(10)2)15(20)9-23-16-6-5-13(4)18-17(16)19(21)22/h5-8H,9H2,1-4H3
InChIKeyHWIXCTXXQXSULW-UHFFFAOYSA-N
XLogP3.49
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.49
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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Related Compounds

1-(2-bromophenyl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone
CID 60626225
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone
CID 4035194
1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone
CID 4277593
N-(2,5-dimethylphenyl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetamide
CID 4788672
2-[(6-methyl-2-nitro-3-pyridinyl)oxy]-N-(2-methylpropyl)acetamide
CID 4007812
1-cyclohexyl-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone
CID 115576386
butyl 2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetate
CID 60626235
N-(3-chloro-4-methoxyphenyl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetamide
CID 4817365
2-[(6-methyl-2-nitro-3-pyridinyl)oxy]-N-(2,4,5-trichlorophenyl)acetamide
CID 4587350
(Z)-3-amino-2-[2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetyl]but-2-enenitrile
CID 6216215
2-[(6-methyl-2-nitro-3-pyridinyl)oxy]-N-pentan-2-ylacetamide
CID 3882767
1-[2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetyl]piperidin-4-one
CID 62098311

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methyl-2-nitro-3-pyridinyl)oxy]-1-(2,4,5-trimethylphenyl)ethanone?
The IUPAC name of 2-[(6-methyl-2-nitro-3-pyridinyl)oxy]-1-(2,4,5-trimethylphenyl)ethanone (CID 4039175) is 2-[(6-methyl-2-nitro-3-pyridinyl)oxy]-1-(2,4,5-trimethylphenyl)ethanone.
What is the SMILES notation for 2-[(6-methyl-2-nitro-3-pyridinyl)oxy]-1-(2,4,5-trimethylphenyl)ethanone?
The canonical SMILES for 2-[(6-methyl-2-nitro-3-pyridinyl)oxy]-1-(2,4,5-trimethylphenyl)ethanone is Cc1ccc(OCC(=O)c2cc(C)c(C)cc2C)c([N+](=O)[O-])n1.
What is the InChIKey of 2-[(6-methyl-2-nitro-3-pyridinyl)oxy]-1-(2,4,5-trimethylphenyl)ethanone?
The InChIKey is HWIXCTXXQXSULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-10-7-12(3)14(8-11(10)2)15(20)9-23-16-6-5-13(4)18-17(16)19(21)22/h5-8H,9H2,1-4H3.
What are the key properties of 2-[(6-methyl-2-nitro-3-pyridinyl)oxy]-1-(2,4,5-trimethylphenyl)ethanone?
2-[(6-methyl-2-nitro-3-pyridinyl)oxy]-1-(2,4,5-trimethylphenyl)ethanone has a molecular weight of 314.34 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methyl-2-nitro-3-pyridinyl)oxy]-1-(2,4,5-trimethylphenyl)ethanone is sourced from PubChem (CID 4039175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).