1-[2-nitro-4-(2,3,5-trimethylpiperidin-1-yl)phenyl]ethanone

C16H22N2O3 — CID 114593629

IUPAC1-[2-nitro-4-(2,3,5-trimethylpiperidin-1-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(N2CC(C)CC(C)C2C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H22N2O3/c1-10-7-11(2)12(3)17(9-10)14-5-6-15(13(4)19)16(8-14)18(20)21/h5-6,8,10-12H,7,9H2,1-4H3
InChIKeyYAAXHROQZXLMGA-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.67
Rot. Bonds3

About 1-[2-nitro-4-(2,3,5-trimethylpiperidin-1-yl)phenyl]ethanone

1-[2-nitro-4-(2,3,5-trimethylpiperidin-1-yl)phenyl]ethanone (PubChem CID 114593629) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-[2-nitro-4-(2,3,5-trimethylpiperidin-1-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-nitro-4-(2,3,5-trimethylpiperidin-1-yl)phenyl]ethanone
PubChem CID114593629
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name1-[2-nitro-4-(2,3,5-trimethylpiperidin-1-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(N2CC(C)CC(C)C2C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H22N2O3/c1-10-7-11(2)12(3)17(9-10)14-5-6-15(13(4)19)16(8-14)18(20)21/h5-6,8,10-12H,7,9H2,1-4H3
InChIKeyYAAXHROQZXLMGA-UHFFFAOYSA-N
XLogP3.67
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[4-(2,3-dimethylpiperidin-1-yl)-2-nitrophenyl]ethanone
CID 104529643
1-[4-(2,4-dimethylpiperidin-1-yl)-2-nitrophenyl]ethanone
CID 104529646
1-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-2-nitrophenyl]ethanone
CID 104529601
1-[5-(2,5-dimethylpiperidin-1-yl)-2-nitrophenyl]ethanone
CID 104613666
1-(2-nitro-4-thiomorpholin-4-ylphenyl)ethanone
CID 113423350
1-(4-morpholin-4-yl-2-nitrophenyl)ethanone
CID 104529500
(1R)-1-[3-nitro-4-(2,3,5-trimethylpiperidin-1-yl)phenyl]ethanol
CID 104939745
2-nitro-3-(2,3,5-trimethylpiperidin-1-yl)benzoic acid
CID 114593618
2-fluoro-4-(2,3,5-trimethylpiperidin-1-yl)benzenecarbothioamide
CID 114593328
(5-hydroxy-2-nitrophenyl)-(2,3,5-trimethylpiperidin-1-yl)methanone
CID 107076691
2-amino-4-(2,3,5-trimethylpiperidin-1-yl)benzenesulfonamide
CID 114592056
(1S)-1-[4-nitro-5-(2,3,5-trimethylpiperidin-1-yl)thiophen-2-yl]ethanol
CID 104939730

Frequently Asked Questions

What is the IUPAC name of 1-[2-nitro-4-(2,3,5-trimethylpiperidin-1-yl)phenyl]ethanone?
The IUPAC name of 1-[2-nitro-4-(2,3,5-trimethylpiperidin-1-yl)phenyl]ethanone (CID 114593629) is 1-[2-nitro-4-(2,3,5-trimethylpiperidin-1-yl)phenyl]ethanone.
What is the SMILES notation for 1-[2-nitro-4-(2,3,5-trimethylpiperidin-1-yl)phenyl]ethanone?
The canonical SMILES for 1-[2-nitro-4-(2,3,5-trimethylpiperidin-1-yl)phenyl]ethanone is CC(=O)c1ccc(N2CC(C)CC(C)C2C)cc1[N+](=O)[O-].
What is the InChIKey of 1-[2-nitro-4-(2,3,5-trimethylpiperidin-1-yl)phenyl]ethanone?
The InChIKey is YAAXHROQZXLMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-10-7-11(2)12(3)17(9-10)14-5-6-15(13(4)19)16(8-14)18(20)21/h5-6,8,10-12H,7,9H2,1-4H3.
What are the key properties of 1-[2-nitro-4-(2,3,5-trimethylpiperidin-1-yl)phenyl]ethanone?
1-[2-nitro-4-(2,3,5-trimethylpiperidin-1-yl)phenyl]ethanone has a molecular weight of 290.36 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-nitro-4-(2,3,5-trimethylpiperidin-1-yl)phenyl]ethanone is sourced from PubChem (CID 114593629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).