3-(2,4-dinitrophenoxy)-4-methylpiperidine

C12H15N3O5 — CID 102954668

IUPAC3-(2,4-dinitrophenoxy)-4-methylpiperidine
SMILESCC1CCNCC1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O5/c1-8-4-5-13-7-12(8)20-11-3-2-9(14(16)17)6-10(11)15(18)19/h2-3,6,8,12-13H,4-5,7H2,1H3
InChIKeyAGDBBIMXMIOJGW-UHFFFAOYSA-N
MW281.27 g/mol
LogP1.88
Rot. Bonds4

About 3-(2,4-dinitrophenoxy)-4-methylpiperidine

3-(2,4-dinitrophenoxy)-4-methylpiperidine (PubChem CID 102954668) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is 3-(2,4-dinitrophenoxy)-4-methylpiperidine.

Molecular Properties

Compound Name3-(2,4-dinitrophenoxy)-4-methylpiperidine
PubChem CID102954668
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name3-(2,4-dinitrophenoxy)-4-methylpiperidine
SMILESCC1CCNCC1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O5/c1-8-4-5-13-7-12(8)20-11-3-2-9(14(16)17)6-10(11)15(18)19/h2-3,6,8,12-13H,4-5,7H2,1H3
InChIKeyAGDBBIMXMIOJGW-UHFFFAOYSA-N
XLogP1.88
TPSA107.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2,4-dinitrophenoxy)piperidine
CID 62342248
6-(4-methylpiperidin-3-yl)oxy-5-nitro-1,3-dihydroindol-2-one
CID 102954658
2-(4-methylpiperidin-3-yl)oxy-6-nitro-1H-benzimidazole
CID 102954476
3-[(2,4-dinitrophenoxy)methyl]pyrrolidine
CID 62370512
3-(3-fluoro-2-nitrophenoxy)-4-methylpiperidine
CID 102954747
2-methyl-6-(4-methylpiperidin-3-yl)oxy-3-nitropyridine
CID 102954630
6-(4-methylpiperidin-3-yl)oxy-3-nitropyridine-2-carbonitrile
CID 103473371
(2S)-2-methyl-3-(2-methyl-4-nitrophenoxy)azetidine
CID 172578280
(3S)-3-(4-methoxy-2-nitrophenoxy)pyrrolidine
CID 115460380
3-nitro-4-pyrrolidin-3-yloxybenzonitrile
CID 62327417
3-(2-fluoro-4-nitrophenoxy)pyrrolidine
CID 62328282
3-[(3-methoxy-5-nitrophenyl)methoxy]-4-methylpiperidine
CID 102954203

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dinitrophenoxy)-4-methylpiperidine?
The IUPAC name of 3-(2,4-dinitrophenoxy)-4-methylpiperidine (CID 102954668) is 3-(2,4-dinitrophenoxy)-4-methylpiperidine.
What is the SMILES notation for 3-(2,4-dinitrophenoxy)-4-methylpiperidine?
The canonical SMILES for 3-(2,4-dinitrophenoxy)-4-methylpiperidine is CC1CCNCC1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 3-(2,4-dinitrophenoxy)-4-methylpiperidine?
The InChIKey is AGDBBIMXMIOJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-8-4-5-13-7-12(8)20-11-3-2-9(14(16)17)6-10(11)15(18)19/h2-3,6,8,12-13H,4-5,7H2,1H3.
What are the key properties of 3-(2,4-dinitrophenoxy)-4-methylpiperidine?
3-(2,4-dinitrophenoxy)-4-methylpiperidine has a molecular weight of 281.27 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dinitrophenoxy)-4-methylpiperidine is sourced from PubChem (CID 102954668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).