(Z)-(4-ethoxycarbonylpiperazin-1-yl)-(5-methyl-2,4-dinitrophenoxy)imino-oxidoazanium

C14H18N6O8 — CID 56833453

IUPAC(Z)-(4-ethoxycarbonylpiperazin-1-yl)-(5-methyl-2,4-dinitrophenoxy)imino-oxidoazanium
SMILESCCOC(=O)N1CCN(/[N+]([O-])=N/Oc2cc(C)c([N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H18N6O8/c1-3-27-14(21)16-4-6-17(7-5-16)20(26)15-28-13-8-10(2)11(18(22)23)9-12(13)19(24)25/h8-9H,3-7H2,1-2H3/b20-15-
InChIKeyDSABJBVLFNCGOZ-HKWRFOASSA-N
MW398.33 g/mol
LogP1.76
Rot. Bonds6

About (Z)-(4-ethoxycarbonylpiperazin-1-yl)-(5-methyl-2,4-dinitrophenoxy)imino-oxidoazanium

(Z)-(4-ethoxycarbonylpiperazin-1-yl)-(5-methyl-2,4-dinitrophenoxy)imino-oxidoazanium (PubChem CID 56833453) has the molecular formula C14H18N6O8 and a molecular weight of 398.33 g/mol. Its IUPAC name is (Z)-(4-ethoxycarbonylpiperazin-1-yl)-(5-methyl-2,4-dinitrophenoxy)imino-oxidoazanium.

Molecular Properties

Compound Name(Z)-(4-ethoxycarbonylpiperazin-1-yl)-(5-methyl-2,4-dinitrophenoxy)imino-oxidoazanium
PubChem CID56833453
Molecular FormulaC14H18N6O8
Molecular Weight398.33 g/mol
Exact Mass398.12
IUPAC Name(Z)-(4-ethoxycarbonylpiperazin-1-yl)-(5-methyl-2,4-dinitrophenoxy)imino-oxidoazanium
SMILESCCOC(=O)N1CCN(/[N+]([O-])=N/Oc2cc(C)c([N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H18N6O8/c1-3-27-14(21)16-4-6-17(7-5-16)20(26)15-28-13-8-10(2)11(18(22)23)9-12(13)19(24)25/h8-9H,3-7H2,1-2H3/b20-15-
InChIKeyDSABJBVLFNCGOZ-HKWRFOASSA-N
XLogP1.76
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 ≤ 51.76
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)-(4-ethoxycarbonylpiperazin-1-yl)-(5-methyl-2,4-dinitrophenoxy)imino-oxidoazanium?
The IUPAC name of (Z)-(4-ethoxycarbonylpiperazin-1-yl)-(5-methyl-2,4-dinitrophenoxy)imino-oxidoazanium (CID 56833453) is (Z)-(4-ethoxycarbonylpiperazin-1-yl)-(5-methyl-2,4-dinitrophenoxy)imino-oxidoazanium.
What is the SMILES notation for (Z)-(4-ethoxycarbonylpiperazin-1-yl)-(5-methyl-2,4-dinitrophenoxy)imino-oxidoazanium?
The canonical SMILES for (Z)-(4-ethoxycarbonylpiperazin-1-yl)-(5-methyl-2,4-dinitrophenoxy)imino-oxidoazanium is CCOC(=O)N1CCN(/[N+]([O-])=N/Oc2cc(C)c([N+](=O)[O-])cc2[N+](=O)[O-])CC1.
What is the InChIKey of (Z)-(4-ethoxycarbonylpiperazin-1-yl)-(5-methyl-2,4-dinitrophenoxy)imino-oxidoazanium?
The InChIKey is DSABJBVLFNCGOZ-HKWRFOASSA-N. The full InChI is InChI=1S/C14H18N6O8/c1-3-27-14(21)16-4-6-17(7-5-16)20(26)15-28-13-8-10(2)11(18(22)23)9-12(13)19(24)25/h8-9H,3-7H2,1-2H3/b20-15-.
What are the key properties of (Z)-(4-ethoxycarbonylpiperazin-1-yl)-(5-methyl-2,4-dinitrophenoxy)imino-oxidoazanium?
(Z)-(4-ethoxycarbonylpiperazin-1-yl)-(5-methyl-2,4-dinitrophenoxy)imino-oxidoazanium has a molecular weight of 398.33 g/mol, XLogP of 1.76, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-(4-ethoxycarbonylpiperazin-1-yl)-(5-methyl-2,4-dinitrophenoxy)imino-oxidoazanium is sourced from PubChem (CID 56833453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).