4-methyl-1-[2-(3-nitrophenoxy)ethyl]piperidin-1-ium

C14H21N2O3+ — CID 7379553

IUPAC4-methyl-1-[2-(3-nitrophenoxy)ethyl]piperidin-1-ium
SMILESCC1CC[NH+](CCOc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C14H20N2O3/c1-12-5-7-15(8-6-12)9-10-19-14-4-2-3-13(11-14)16(17)18/h2-4,11-12H,5-10H2,1H3/p+1
InChIKeyBDFWZHKDFMVQSY-UHFFFAOYSA-O
MW265.33 g/mol
LogP1.29
Rot. Bonds5

About 4-methyl-1-[2-(3-nitrophenoxy)ethyl]piperidin-1-ium

4-methyl-1-[2-(3-nitrophenoxy)ethyl]piperidin-1-ium (PubChem CID 7379553) has the molecular formula C14H21N2O3+ and a molecular weight of 265.33 g/mol. Its IUPAC name is 4-methyl-1-[2-(3-nitrophenoxy)ethyl]piperidin-1-ium.

Molecular Properties

Compound Name4-methyl-1-[2-(3-nitrophenoxy)ethyl]piperidin-1-ium
PubChem CID7379553
Molecular FormulaC14H21N2O3+
Molecular Weight265.33 g/mol
Exact Mass265.15
IUPAC Name4-methyl-1-[2-(3-nitrophenoxy)ethyl]piperidin-1-ium
SMILESCC1CC[NH+](CCOc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C14H20N2O3/c1-12-5-7-15(8-6-12)9-10-19-14-4-2-3-13(11-14)16(17)18/h2-4,11-12H,5-10H2,1H3/p+1
InChIKeyBDFWZHKDFMVQSY-UHFFFAOYSA-O
XLogP1.29
TPSA56.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-methyl-1-[2-[2-(3-nitrophenoxy)ethoxy]ethyl]piperidin-1-ium
CID 7394169
1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene
CID 606509
1-nitro-3-octoxybenzene
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1-(2,6-dimethylpiperidin-1-yl)-2-(3-nitrophenoxy)ethanone
CID 78762245
4-(3-nitrophenoxy)butan-2-one
CID 60693072
1-nitro-3-pent-4-enoxybenzene
CID 11183362
bis(1-nitro-3-[(3-nitrophenoxy)methoxy]benzene);dihydrochloride
CID 173396711
2,6-dimethyl-4-[3-(3-nitrophenoxy)propyl]morpholine
CID 2995034
1-(cyclohexylmethoxy)-3-nitrobenzene
CID 112800827
1-(2-ethylsulfanylethoxy)-3-nitrobenzene
CID 60542074
1-methyl-4-[2-(3-nitrophenoxy)ethyl]piperazine;hydrochloride
CID 2993253
2-[2-(3-nitrophenoxy)ethyl]piperazine
CID 152752054

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[2-(3-nitrophenoxy)ethyl]piperidin-1-ium?
The IUPAC name of 4-methyl-1-[2-(3-nitrophenoxy)ethyl]piperidin-1-ium (CID 7379553) is 4-methyl-1-[2-(3-nitrophenoxy)ethyl]piperidin-1-ium.
What is the SMILES notation for 4-methyl-1-[2-(3-nitrophenoxy)ethyl]piperidin-1-ium?
The canonical SMILES for 4-methyl-1-[2-(3-nitrophenoxy)ethyl]piperidin-1-ium is CC1CC[NH+](CCOc2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 4-methyl-1-[2-(3-nitrophenoxy)ethyl]piperidin-1-ium?
The InChIKey is BDFWZHKDFMVQSY-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H20N2O3/c1-12-5-7-15(8-6-12)9-10-19-14-4-2-3-13(11-14)16(17)18/h2-4,11-12H,5-10H2,1H3/p+1.
What are the key properties of 4-methyl-1-[2-(3-nitrophenoxy)ethyl]piperidin-1-ium?
4-methyl-1-[2-(3-nitrophenoxy)ethyl]piperidin-1-ium has a molecular weight of 265.33 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[2-(3-nitrophenoxy)ethyl]piperidin-1-ium is sourced from PubChem (CID 7379553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).