(Z)-(2,6-dimethylpiperidin-1-yl)-(2,4-dinitrophenoxy)imino-oxidoazanium

C13H17N5O6 — CID 24882337

IUPAC(Z)-(2,6-dimethylpiperidin-1-yl)-(2,4-dinitrophenoxy)imino-oxidoazanium
SMILESCC1CCCC(C)N1/[N+]([O-])=N/Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N5O6/c1-9-4-3-5-10(2)15(9)18(23)14-24-13-7-6-11(16(19)20)8-12(13)17(21)22/h6-10H,3-5H2,1-2H3/b18-14-
InChIKeyZHJFJBMCTPEVTL-JXAWBTAJSA-N
MW339.31 g/mol
LogP2.94
Rot. Bonds5

About (Z)-(2,6-dimethylpiperidin-1-yl)-(2,4-dinitrophenoxy)imino-oxidoazanium

(Z)-(2,6-dimethylpiperidin-1-yl)-(2,4-dinitrophenoxy)imino-oxidoazanium (PubChem CID 24882337) has the molecular formula C13H17N5O6 and a molecular weight of 339.31 g/mol. Its IUPAC name is (Z)-(2,6-dimethylpiperidin-1-yl)-(2,4-dinitrophenoxy)imino-oxidoazanium.

Molecular Properties

Compound Name(Z)-(2,6-dimethylpiperidin-1-yl)-(2,4-dinitrophenoxy)imino-oxidoazanium
PubChem CID24882337
Molecular FormulaC13H17N5O6
Molecular Weight339.31 g/mol
Exact Mass339.12
IUPAC Name(Z)-(2,6-dimethylpiperidin-1-yl)-(2,4-dinitrophenoxy)imino-oxidoazanium
SMILESCC1CCCC(C)N1/[N+]([O-])=N/Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N5O6/c1-9-4-3-5-10(2)15(9)18(23)14-24-13-7-6-11(16(19)20)8-12(13)17(21)22/h6-10H,3-5H2,1-2H3/b18-14-
InChIKeyZHJFJBMCTPEVTL-JXAWBTAJSA-N
XLogP2.94
TPSA137.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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

Ethyl 4-(2-(2,4-dinitrophenoxy)-1-oxidodiazenyl)-1-piperazinecarboxylate
CID 9572720
(Z)-(2,4-dinitrophenoxy)imino-(4-ethoxycarbonyl-3-methylpiperazin-1-yl)-oxidoazanium
CID 24868335
(2,4-Dinitrophenoxy)imino-(4-ethoxycarbonylpiperazin-1-yl)-oxidoazanium
CID 406562
Tetrabutylammonium picrate
CID 13504
1-[(4-n-Propylcarbonyl)piperazine-1-yl]diazen-1-ium-1,2-diol ate
CID 11502167
1-[(4-Methoxycarbonyl)piperazine-1-yl]diazene-1-ium-1,2-diol ate
CID 11646385
(Z)-diethylamino-[5-[(Z)-[dimethylamino(oxido)azaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium
CID 24767428
(Z)-(2,4-dinitrophenoxy)imino-(4-ethoxycarbonyl-2-methylpiperazin-1-yl)-oxidoazanium
CID 24868334
(Z)-diethylamino-[5-[(E)-[diethylamino(oxido)azaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium
CID 44413708
(Z)-(2,4-dinitrophenoxy)imino-(4-ethenoxycarbonylpiperazin-1-yl)-oxidoazanium
CID 45268041
(Z)-(2,4-dinitrophenoxy)imino-oxido-(4-prop-2-enoxycarbonylpiperazin-1-yl)azanium
CID 45272311
(Z)-(2,4-dinitrophenoxy)imino-[4-(2-fluoroethoxycarbonyl)piperazin-1-yl]-oxidoazanium
CID 45273187

Frequently Asked Questions

What is the IUPAC name of (Z)-(2,6-dimethylpiperidin-1-yl)-(2,4-dinitrophenoxy)imino-oxidoazanium?
The IUPAC name of (Z)-(2,6-dimethylpiperidin-1-yl)-(2,4-dinitrophenoxy)imino-oxidoazanium (CID 24882337) is (Z)-(2,6-dimethylpiperidin-1-yl)-(2,4-dinitrophenoxy)imino-oxidoazanium.
What is the SMILES notation for (Z)-(2,6-dimethylpiperidin-1-yl)-(2,4-dinitrophenoxy)imino-oxidoazanium?
The canonical SMILES for (Z)-(2,6-dimethylpiperidin-1-yl)-(2,4-dinitrophenoxy)imino-oxidoazanium is CC1CCCC(C)N1/[N+]([O-])=N/Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of (Z)-(2,6-dimethylpiperidin-1-yl)-(2,4-dinitrophenoxy)imino-oxidoazanium?
The InChIKey is ZHJFJBMCTPEVTL-JXAWBTAJSA-N. The full InChI is InChI=1S/C13H17N5O6/c1-9-4-3-5-10(2)15(9)18(23)14-24-13-7-6-11(16(19)20)8-12(13)17(21)22/h6-10H,3-5H2,1-2H3/b18-14-.
What are the key properties of (Z)-(2,6-dimethylpiperidin-1-yl)-(2,4-dinitrophenoxy)imino-oxidoazanium?
(Z)-(2,6-dimethylpiperidin-1-yl)-(2,4-dinitrophenoxy)imino-oxidoazanium has a molecular weight of 339.31 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-(2,6-dimethylpiperidin-1-yl)-(2,4-dinitrophenoxy)imino-oxidoazanium is sourced from PubChem (CID 24882337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).