(Z)-(2,4-dinitrophenoxy)imino-(4-ethoxycarbonyl-3-methylpiperazin-1-yl)-oxidoazanium

C14H18N6O8 — CID 24868335

IUPAC(Z)-(2,4-dinitrophenoxy)imino-(4-ethoxycarbonyl-3-methylpiperazin-1-yl)-oxidoazanium
SMILESCCOC(=O)N1CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1C
InChIInChI=1S/C14H18N6O8/c1-3-27-14(21)17-7-6-16(9-10(17)2)20(26)15-28-13-5-4-11(18(22)23)8-12(13)19(24)25/h4-5,8,10H,3,6-7,9H2,1-2H3/b20-15-
InChIKeyKPIPJHQSCPUAFZ-HKWRFOASSA-N
MW398.33 g/mol
LogP1.84
Rot. Bonds6

About (Z)-(2,4-dinitrophenoxy)imino-(4-ethoxycarbonyl-3-methylpiperazin-1-yl)-oxidoazanium

(Z)-(2,4-dinitrophenoxy)imino-(4-ethoxycarbonyl-3-methylpiperazin-1-yl)-oxidoazanium (PubChem CID 24868335) has the molecular formula C14H18N6O8 and a molecular weight of 398.33 g/mol. Its IUPAC name is (Z)-(2,4-dinitrophenoxy)imino-(4-ethoxycarbonyl-3-methylpiperazin-1-yl)-oxidoazanium.

Molecular Properties

Compound Name(Z)-(2,4-dinitrophenoxy)imino-(4-ethoxycarbonyl-3-methylpiperazin-1-yl)-oxidoazanium
PubChem CID24868335
Molecular FormulaC14H18N6O8
Molecular Weight398.33 g/mol
Exact Mass398.12
IUPAC Name(Z)-(2,4-dinitrophenoxy)imino-(4-ethoxycarbonyl-3-methylpiperazin-1-yl)-oxidoazanium
SMILESCCOC(=O)N1CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1C
InChIInChI=1S/C14H18N6O8/c1-3-27-14(21)17-7-6-16(9-10(17)2)20(26)15-28-13-5-4-11(18(22)23)8-12(13)19(24)25/h4-5,8,10H,3,6-7,9H2,1-2H3/b20-15-
InChIKeyKPIPJHQSCPUAFZ-HKWRFOASSA-N
XLogP1.84
TPSA166.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.33
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of (Z)-(2,4-dinitrophenoxy)imino-(4-ethoxycarbonyl-3-methylpiperazin-1-yl)-oxidoazanium?
The IUPAC name of (Z)-(2,4-dinitrophenoxy)imino-(4-ethoxycarbonyl-3-methylpiperazin-1-yl)-oxidoazanium (CID 24868335) is (Z)-(2,4-dinitrophenoxy)imino-(4-ethoxycarbonyl-3-methylpiperazin-1-yl)-oxidoazanium.
What is the SMILES notation for (Z)-(2,4-dinitrophenoxy)imino-(4-ethoxycarbonyl-3-methylpiperazin-1-yl)-oxidoazanium?
The canonical SMILES for (Z)-(2,4-dinitrophenoxy)imino-(4-ethoxycarbonyl-3-methylpiperazin-1-yl)-oxidoazanium is CCOC(=O)N1CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1C.
What is the InChIKey of (Z)-(2,4-dinitrophenoxy)imino-(4-ethoxycarbonyl-3-methylpiperazin-1-yl)-oxidoazanium?
The InChIKey is KPIPJHQSCPUAFZ-HKWRFOASSA-N. The full InChI is InChI=1S/C14H18N6O8/c1-3-27-14(21)17-7-6-16(9-10(17)2)20(26)15-28-13-5-4-11(18(22)23)8-12(13)19(24)25/h4-5,8,10H,3,6-7,9H2,1-2H3/b20-15-.
What are the key properties of (Z)-(2,4-dinitrophenoxy)imino-(4-ethoxycarbonyl-3-methylpiperazin-1-yl)-oxidoazanium?
(Z)-(2,4-dinitrophenoxy)imino-(4-ethoxycarbonyl-3-methylpiperazin-1-yl)-oxidoazanium has a molecular weight of 398.33 g/mol, XLogP of 1.84, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-(2,4-dinitrophenoxy)imino-(4-ethoxycarbonyl-3-methylpiperazin-1-yl)-oxidoazanium is sourced from PubChem (CID 24868335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).