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

C14H18N6O8 — CID 11567470

IUPAC(Z)-(2,4-dinitrophenoxy)imino-(4-ethoxycarbonyl-1,4-diazepan-1-yl)-oxidoazanium
SMILESCCOC(=O)N1CCCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H18N6O8/c1-2-27-14(21)16-6-3-7-17(9-8-16)20(26)15-28-13-5-4-11(18(22)23)10-12(13)19(24)25/h4-5,10H,2-3,6-9H2,1H3/b20-15-
InChIKeyCBRJDKTVZPKXFR-HKWRFOASSA-N
MW398.33 g/mol
LogP1.84
Rot. Bonds6

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

(Z)-(2,4-dinitrophenoxy)imino-(4-ethoxycarbonyl-1,4-diazepan-1-yl)-oxidoazanium (PubChem CID 11567470) 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-1,4-diazepan-1-yl)-oxidoazanium.

Molecular Properties

Compound Name(Z)-(2,4-dinitrophenoxy)imino-(4-ethoxycarbonyl-1,4-diazepan-1-yl)-oxidoazanium
PubChem CID11567470
Molecular FormulaC14H18N6O8
Molecular Weight398.33 g/mol
Exact Mass398.12
IUPAC Name(Z)-(2,4-dinitrophenoxy)imino-(4-ethoxycarbonyl-1,4-diazepan-1-yl)-oxidoazanium
SMILESCCOC(=O)N1CCCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H18N6O8/c1-2-27-14(21)16-6-3-7-17(9-8-16)20(26)15-28-13-5-4-11(18(22)23)10-12(13)19(24)25/h4-5,10H,2-3,6-9H2,1H3/b20-15-
InChIKeyCBRJDKTVZPKXFR-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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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
(Z)-(4-ethoxycarbonylpiperazin-1-yl)-(5-fluoro-2,4-dinitrophenoxy)imino-oxidoazanium
CID 11668504
(Z)-(4-ethoxycarbonylpiperazin-1-yl)-(5-methyl-2,4-dinitrophenoxy)imino-oxidoazanium
CID 56833453
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)-(2,4-dinitrophenoxy)imino-(4-ethoxycarbonyl-2-methylpiperazin-1-yl)-oxidoazanium
CID 24868334
(Z)-(4-butoxycarbonylpiperazin-1-yl)-[5-[(Z)-[dimethylamino(oxido)azaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium
CID 25147750
(Z)-(2,4-dinitrophenoxy)imino-(4-ethenoxycarbonyl-1,4-diazepan-1-yl)-oxidoazanium
CID 44189691
(Z)-(4-ethoxycarbonylpiperazin-1-yl)-[5-[(Z)-[(4-methoxycarbonylpiperazin-1-yl)-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium
CID 44413724
(Z)-(2,4-dinitrophenoxy)imino-(4-ethenoxycarbonylpiperazin-1-yl)-oxidoazanium
CID 45268041

Frequently Asked Questions

What is the IUPAC name of (Z)-(2,4-dinitrophenoxy)imino-(4-ethoxycarbonyl-1,4-diazepan-1-yl)-oxidoazanium?
The IUPAC name of (Z)-(2,4-dinitrophenoxy)imino-(4-ethoxycarbonyl-1,4-diazepan-1-yl)-oxidoazanium (CID 11567470) is (Z)-(2,4-dinitrophenoxy)imino-(4-ethoxycarbonyl-1,4-diazepan-1-yl)-oxidoazanium.
What is the SMILES notation for (Z)-(2,4-dinitrophenoxy)imino-(4-ethoxycarbonyl-1,4-diazepan-1-yl)-oxidoazanium?
The canonical SMILES for (Z)-(2,4-dinitrophenoxy)imino-(4-ethoxycarbonyl-1,4-diazepan-1-yl)-oxidoazanium is CCOC(=O)N1CCCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1.
What is the InChIKey of (Z)-(2,4-dinitrophenoxy)imino-(4-ethoxycarbonyl-1,4-diazepan-1-yl)-oxidoazanium?
The InChIKey is CBRJDKTVZPKXFR-HKWRFOASSA-N. The full InChI is InChI=1S/C14H18N6O8/c1-2-27-14(21)16-6-3-7-17(9-8-16)20(26)15-28-13-5-4-11(18(22)23)10-12(13)19(24)25/h4-5,10H,2-3,6-9H2,1H3/b20-15-.
What are the key properties of (Z)-(2,4-dinitrophenoxy)imino-(4-ethoxycarbonyl-1,4-diazepan-1-yl)-oxidoazanium?
(Z)-(2,4-dinitrophenoxy)imino-(4-ethoxycarbonyl-1,4-diazepan-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-1,4-diazepan-1-yl)-oxidoazanium is sourced from PubChem (CID 11567470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).