1-[5-(2,5-dimethylpiperidin-1-yl)-2-nitrophenyl]ethanone

C15H20N2O3 — CID 104613666

IUPAC1-[5-(2,5-dimethylpiperidin-1-yl)-2-nitrophenyl]ethanone
SMILESCC(=O)c1cc(N2CC(C)CCC2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O3/c1-10-4-5-11(2)16(9-10)13-6-7-15(17(19)20)14(8-13)12(3)18/h6-8,10-11H,4-5,9H2,1-3H3
InChIKeyQMEKPEIPXBBUAZ-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.42
Rot. Bonds3

About 1-[5-(2,5-dimethylpiperidin-1-yl)-2-nitrophenyl]ethanone

1-[5-(2,5-dimethylpiperidin-1-yl)-2-nitrophenyl]ethanone (PubChem CID 104613666) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 1-[5-(2,5-dimethylpiperidin-1-yl)-2-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[5-(2,5-dimethylpiperidin-1-yl)-2-nitrophenyl]ethanone
PubChem CID104613666
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name1-[5-(2,5-dimethylpiperidin-1-yl)-2-nitrophenyl]ethanone
SMILESCC(=O)c1cc(N2CC(C)CCC2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O3/c1-10-4-5-11(2)16(9-10)13-6-7-15(17(19)20)14(8-13)12(3)18/h6-8,10-11H,4-5,9H2,1-3H3
InChIKeyQMEKPEIPXBBUAZ-UHFFFAOYSA-N
XLogP3.42
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.42
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

methyl 5-(2,5-dimethylpiperidin-1-yl)-2-nitrobenzoate
CID 133428265
1-[2-nitro-5-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanone
CID 114538234
1-[5-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-nitrophenyl]ethanone
CID 104613687
1-[5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-nitrophenyl]ethanone
CID 104613698
1-[5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]ethanone
CID 104613541
1-[5-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-nitrophenyl]ethanone
CID 104613648
1-[2-nitro-4-(2,3,5-trimethylpiperidin-1-yl)phenyl]ethanone
CID 114593629
1-[4-(2,4-dimethylpiperidin-1-yl)-2-nitrophenyl]ethanone
CID 104529646
1-[5-(4-cyclopropylpiperazin-1-yl)-2-nitrophenyl]ethanone
CID 104613562
1-[5-[4-(hydroxymethyl)piperidin-1-yl]-2-nitrophenyl]ethanone
CID 104613497
1-[5-[3-(methoxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]ethanone
CID 104613660
1-(3-acetyl-4-nitrophenyl)piperidine-3-carboxamide
CID 104613470

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,5-dimethylpiperidin-1-yl)-2-nitrophenyl]ethanone?
The IUPAC name of 1-[5-(2,5-dimethylpiperidin-1-yl)-2-nitrophenyl]ethanone (CID 104613666) is 1-[5-(2,5-dimethylpiperidin-1-yl)-2-nitrophenyl]ethanone.
What is the SMILES notation for 1-[5-(2,5-dimethylpiperidin-1-yl)-2-nitrophenyl]ethanone?
The canonical SMILES for 1-[5-(2,5-dimethylpiperidin-1-yl)-2-nitrophenyl]ethanone is CC(=O)c1cc(N2CC(C)CCC2C)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[5-(2,5-dimethylpiperidin-1-yl)-2-nitrophenyl]ethanone?
The InChIKey is QMEKPEIPXBBUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-10-4-5-11(2)16(9-10)13-6-7-15(17(19)20)14(8-13)12(3)18/h6-8,10-11H,4-5,9H2,1-3H3.
What are the key properties of 1-[5-(2,5-dimethylpiperidin-1-yl)-2-nitrophenyl]ethanone?
1-[5-(2,5-dimethylpiperidin-1-yl)-2-nitrophenyl]ethanone has a molecular weight of 276.34 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,5-dimethylpiperidin-1-yl)-2-nitrophenyl]ethanone is sourced from PubChem (CID 104613666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).