[(2,4-dinitrophenoxy)amino]-(1-methylpiperidin-4-yl)-oxoazanium

C12H16N5O6+ — CID 90334372

IUPAC[(2,4-dinitrophenoxy)amino]-(1-methylpiperidin-4-yl)-oxoazanium
SMILESCN1CCC([N+](=O)NOc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H16N5O6/c1-14-6-4-9(5-7-14)15(18)13-23-12-3-2-10(16(19)20)8-11(12)17(21)22/h2-3,8-9H,4-7H2,1H3,(H,13,18)/q+1
InChIKeyYOMHFYKAYWTXQD-UHFFFAOYSA-N
MW326.29 g/mol
LogP1.17
Rot. Bonds6

About [(2,4-dinitrophenoxy)amino]-(1-methylpiperidin-4-yl)-oxoazanium

[(2,4-dinitrophenoxy)amino]-(1-methylpiperidin-4-yl)-oxoazanium (PubChem CID 90334372) has the molecular formula C12H16N5O6+ and a molecular weight of 326.29 g/mol. Its IUPAC name is [(2,4-dinitrophenoxy)amino]-(1-methylpiperidin-4-yl)-oxoazanium.

Molecular Properties

Compound Name[(2,4-dinitrophenoxy)amino]-(1-methylpiperidin-4-yl)-oxoazanium
PubChem CID90334372
Molecular FormulaC12H16N5O6+
Molecular Weight326.29 g/mol
Exact Mass326.11
IUPAC Name[(2,4-dinitrophenoxy)amino]-(1-methylpiperidin-4-yl)-oxoazanium
SMILESCN1CCC([N+](=O)NOc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H16N5O6/c1-14-6-4-9(5-7-14)15(18)13-23-12-3-2-10(16(19)20)8-11(12)17(21)22/h2-3,8-9H,4-7H2,1H3,(H,13,18)/q+1
InChIKeyYOMHFYKAYWTXQD-UHFFFAOYSA-N
XLogP1.17
TPSA130.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.29
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-(4-chloro-2-nitrophenoxy)-1-methylpiperidine
CID 130270636
2-methoxy-N-[1-(1-methylpiperidin-4-yl)ethyl]-5-nitroaniline
CID 43717733
1-methyl-4-[4-nitro-2-(trifluoromethyl)phenoxy]piperidine
CID 22181168
4-[(2-methoxy-4-nitrophenoxy)methyl]-1-methylpiperidine
CID 59815628
(1R,6S)-9-(2,4-dinitrophenyl)-3-methyl-3,9-diazabicyclo[4.2.1]nonane
CID 136585088
1,4-bis(2,4-dinitrophenoxy)-2,3-dimethylbenzene
CID 141163009
2-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-5-nitroaniline
CID 114516044
4-(2,4-dinitrophenoxy)piperidine
CID 62342248
3-(2,4-dinitrophenoxy)thiolane 1,1-dioxide
CID 3713141
(1R,2S,4S,5S,6R)-5-(2,4-dinitrophenoxy)tricyclo[4.2.0.02,4]octane
CID 125028748
1-methyl-4-(2-methyl-4-nitrophenyl)sulfanylpiperidine
CID 172578266
1-methyl-N-(2-methyl-5-nitrophenyl)piperidine-4-carboxamide
CID 99817602

Frequently Asked Questions

What is the IUPAC name of [(2,4-dinitrophenoxy)amino]-(1-methylpiperidin-4-yl)-oxoazanium?
The IUPAC name of [(2,4-dinitrophenoxy)amino]-(1-methylpiperidin-4-yl)-oxoazanium (CID 90334372) is [(2,4-dinitrophenoxy)amino]-(1-methylpiperidin-4-yl)-oxoazanium.
What is the SMILES notation for [(2,4-dinitrophenoxy)amino]-(1-methylpiperidin-4-yl)-oxoazanium?
The canonical SMILES for [(2,4-dinitrophenoxy)amino]-(1-methylpiperidin-4-yl)-oxoazanium is CN1CCC([N+](=O)NOc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1.
What is the InChIKey of [(2,4-dinitrophenoxy)amino]-(1-methylpiperidin-4-yl)-oxoazanium?
The InChIKey is YOMHFYKAYWTXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N5O6/c1-14-6-4-9(5-7-14)15(18)13-23-12-3-2-10(16(19)20)8-11(12)17(21)22/h2-3,8-9H,4-7H2,1H3,(H,13,18)/q+1.
What are the key properties of [(2,4-dinitrophenoxy)amino]-(1-methylpiperidin-4-yl)-oxoazanium?
[(2,4-dinitrophenoxy)amino]-(1-methylpiperidin-4-yl)-oxoazanium has a molecular weight of 326.29 g/mol, XLogP of 1.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2,4-dinitrophenoxy)amino]-(1-methylpiperidin-4-yl)-oxoazanium is sourced from PubChem (CID 90334372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).