1-[5-(3-methoxy-3-methylpiperidin-1-yl)-2-nitrophenyl]ethanone

C15H20N2O4 — CID 107393045

IUPAC1-[5-(3-methoxy-3-methylpiperidin-1-yl)-2-nitrophenyl]ethanone
SMILESCOC1(C)CCCN(c2ccc([N+](=O)[O-])c(C(C)=O)c2)C1
InChIInChI=1S/C15H20N2O4/c1-11(18)13-9-12(5-6-14(13)17(19)20)16-8-4-7-15(2,10-16)21-3/h5-6,9H,4,7-8,10H2,1-3H3
InChIKeyZJTGVRXBCOZTJF-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.80
Rot. Bonds4

About 1-[5-(3-methoxy-3-methylpiperidin-1-yl)-2-nitrophenyl]ethanone

1-[5-(3-methoxy-3-methylpiperidin-1-yl)-2-nitrophenyl]ethanone (PubChem CID 107393045) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is 1-[5-(3-methoxy-3-methylpiperidin-1-yl)-2-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[5-(3-methoxy-3-methylpiperidin-1-yl)-2-nitrophenyl]ethanone
PubChem CID107393045
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name1-[5-(3-methoxy-3-methylpiperidin-1-yl)-2-nitrophenyl]ethanone
SMILESCOC1(C)CCCN(c2ccc([N+](=O)[O-])c(C(C)=O)c2)C1
InChIInChI=1S/C15H20N2O4/c1-11(18)13-9-12(5-6-14(13)17(19)20)16-8-4-7-15(2,10-16)21-3/h5-6,9H,4,7-8,10H2,1-3H3
InChIKeyZJTGVRXBCOZTJF-UHFFFAOYSA-N
XLogP2.80
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.80
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-[5-(4,4-dimethylazepan-1-yl)-2-nitrophenyl]ethanone
CID 104613663
1-[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-nitrophenyl]ethanone
CID 104613685
4-(3-methoxy-3-methylpiperidin-1-yl)-2-methylbenzoic acid
CID 107393006
5-(4-hydroxy-4-methylazepan-1-yl)-2-nitrobenzoic acid
CID 107404900
1-(3-methoxy-4-nitrophenyl)-3-methylpiperidine-3-carboxylic acid
CID 63670396
1-(4-bromo-2-nitrophenyl)-3-methoxy-3-methylpiperidine
CID 107394456
1-[5-[3-(methoxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]ethanone
CID 104613660
1-(3-acetyl-4-nitrophenyl)piperidine-3-carboxamide
CID 104613470
1-(3-iodo-4-nitrophenyl)-3-methylpiperidin-3-ol
CID 113343726
1-[5-(4-cyclopropylpiperazin-1-yl)-2-nitrophenyl]ethanone
CID 104613562
1-[5-[4-(hydroxymethyl)piperidin-1-yl]-2-nitrophenyl]ethanone
CID 104613497
1-[2-nitro-5-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanone
CID 114538234

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-methoxy-3-methylpiperidin-1-yl)-2-nitrophenyl]ethanone?
The IUPAC name of 1-[5-(3-methoxy-3-methylpiperidin-1-yl)-2-nitrophenyl]ethanone (CID 107393045) is 1-[5-(3-methoxy-3-methylpiperidin-1-yl)-2-nitrophenyl]ethanone.
What is the SMILES notation for 1-[5-(3-methoxy-3-methylpiperidin-1-yl)-2-nitrophenyl]ethanone?
The canonical SMILES for 1-[5-(3-methoxy-3-methylpiperidin-1-yl)-2-nitrophenyl]ethanone is COC1(C)CCCN(c2ccc([N+](=O)[O-])c(C(C)=O)c2)C1.
What is the InChIKey of 1-[5-(3-methoxy-3-methylpiperidin-1-yl)-2-nitrophenyl]ethanone?
The InChIKey is ZJTGVRXBCOZTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-11(18)13-9-12(5-6-14(13)17(19)20)16-8-4-7-15(2,10-16)21-3/h5-6,9H,4,7-8,10H2,1-3H3.
What are the key properties of 1-[5-(3-methoxy-3-methylpiperidin-1-yl)-2-nitrophenyl]ethanone?
1-[5-(3-methoxy-3-methylpiperidin-1-yl)-2-nitrophenyl]ethanone has a molecular weight of 292.34 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-methoxy-3-methylpiperidin-1-yl)-2-nitrophenyl]ethanone is sourced from PubChem (CID 107393045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).