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

C13H15FN6O8 — CID 11668504

IUPAC(Z)-(4-ethoxycarbonylpiperazin-1-yl)-(5-fluoro-2,4-dinitrophenoxy)imino-oxidoazanium
SMILESCCOC(=O)N1CCN(/[N+]([O-])=N/Oc2cc(F)c([N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H15FN6O8/c1-2-27-13(21)16-3-5-17(6-4-16)20(26)15-28-12-7-9(14)10(18(22)23)8-11(12)19(24)25/h7-8H,2-6H2,1H3/b20-15-
InChIKeyUGDNIZMKTPCSOS-HKWRFOASSA-N
MW402.30 g/mol
LogP1.59
Rot. Bonds6

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

(Z)-(4-ethoxycarbonylpiperazin-1-yl)-(5-fluoro-2,4-dinitrophenoxy)imino-oxidoazanium (PubChem CID 11668504) has the molecular formula C13H15FN6O8 and a molecular weight of 402.30 g/mol. Its IUPAC name is (Z)-(4-ethoxycarbonylpiperazin-1-yl)-(5-fluoro-2,4-dinitrophenoxy)imino-oxidoazanium.

Molecular Properties

Compound Name(Z)-(4-ethoxycarbonylpiperazin-1-yl)-(5-fluoro-2,4-dinitrophenoxy)imino-oxidoazanium
PubChem CID11668504
Molecular FormulaC13H15FN6O8
Molecular Weight402.30 g/mol
Exact Mass402.09
IUPAC Name(Z)-(4-ethoxycarbonylpiperazin-1-yl)-(5-fluoro-2,4-dinitrophenoxy)imino-oxidoazanium
SMILESCCOC(=O)N1CCN(/[N+]([O-])=N/Oc2cc(F)c([N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H15FN6O8/c1-2-27-13(21)16-3-5-17(6-4-16)20(26)15-28-12-7-9(14)10(18(22)23)8-11(12)19(24)25/h7-8H,2-6H2,1H3/b20-15-
InChIKeyUGDNIZMKTPCSOS-HKWRFOASSA-N
XLogP1.59
TPSA166.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.30
LogP ≤ 51.59
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

(Z)-(4-ethoxycarbonyl-1,4-diazepan-1-yl)-(5-methyl-2,4-dinitrophenoxy)imino-oxidoazanium
CID 56833533
(Z)-(4-ethoxycarbonylpiperazin-1-yl)-methoxyimino-oxidoazanium
CID 10847158
(Z)-ethenoxyimino-(4-ethoxycarbonylpiperazin-1-yl)-oxidoazanium
CID 10847871
ethyl 4-[2-(2-fluoro-4-nitrophenoxy)acetyl]piperazine-1-carboxylate
CID 46484700
ethyl 4-(4-fluoro-2-nitrophenoxy)piperidine-1-carboxylate
CID 134124384
1-fluoro-5-(5-fluoro-2,4-dinitrophenoxy)-2,4-dinitrobenzene
CID 88688224
ethyl 4-[5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoyl]piperazine-1-carboxylate
CID 24658823
ethyl 2-ethoxy-4-fluoro-5-nitrobenzoate
CID 59198570
ethyl 4-(6-chloro-5-nitro-2-pyridinyl)piperazine-1-carboxylate
CID 13290753
ethyl 8-fluoro-5-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 141197327
diethyl 2-[5-(4-ethoxycarbonylpiperazin-1-yl)-2,4-dinitrophenyl]propanedioate
CID 15984433
ethyl 4-[(E)-N'-(3-nitro-2-pyridinyl)carbamimidoyl]piperazine-1-carboxylate
CID 133185650

Frequently Asked Questions

What is the IUPAC name of (Z)-(4-ethoxycarbonylpiperazin-1-yl)-(5-fluoro-2,4-dinitrophenoxy)imino-oxidoazanium?
The IUPAC name of (Z)-(4-ethoxycarbonylpiperazin-1-yl)-(5-fluoro-2,4-dinitrophenoxy)imino-oxidoazanium (CID 11668504) is (Z)-(4-ethoxycarbonylpiperazin-1-yl)-(5-fluoro-2,4-dinitrophenoxy)imino-oxidoazanium.
What is the SMILES notation for (Z)-(4-ethoxycarbonylpiperazin-1-yl)-(5-fluoro-2,4-dinitrophenoxy)imino-oxidoazanium?
The canonical SMILES for (Z)-(4-ethoxycarbonylpiperazin-1-yl)-(5-fluoro-2,4-dinitrophenoxy)imino-oxidoazanium is CCOC(=O)N1CCN(/[N+]([O-])=N/Oc2cc(F)c([N+](=O)[O-])cc2[N+](=O)[O-])CC1.
What is the InChIKey of (Z)-(4-ethoxycarbonylpiperazin-1-yl)-(5-fluoro-2,4-dinitrophenoxy)imino-oxidoazanium?
The InChIKey is UGDNIZMKTPCSOS-HKWRFOASSA-N. The full InChI is InChI=1S/C13H15FN6O8/c1-2-27-13(21)16-3-5-17(6-4-16)20(26)15-28-12-7-9(14)10(18(22)23)8-11(12)19(24)25/h7-8H,2-6H2,1H3/b20-15-.
What are the key properties of (Z)-(4-ethoxycarbonylpiperazin-1-yl)-(5-fluoro-2,4-dinitrophenoxy)imino-oxidoazanium?
(Z)-(4-ethoxycarbonylpiperazin-1-yl)-(5-fluoro-2,4-dinitrophenoxy)imino-oxidoazanium has a molecular weight of 402.30 g/mol, XLogP of 1.59, 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-fluoro-2,4-dinitrophenoxy)imino-oxidoazanium is sourced from PubChem (CID 11668504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).