(Z)-(2,4-dinitrophenoxy)imino-[4-(2-fluoroethoxycarbonyl)piperazin-1-yl]-oxidoazanium

C13H15FN6O8 — CID 45273187

IUPAC(Z)-(2,4-dinitrophenoxy)imino-[4-(2-fluoroethoxycarbonyl)piperazin-1-yl]-oxidoazanium
SMILESO=C(OCCF)N1CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H15FN6O8/c14-3-8-27-13(21)16-4-6-17(7-5-16)20(26)15-28-12-2-1-10(18(22)23)9-11(12)19(24)25/h1-2,9H,3-8H2/b20-15-
InChIKeyDJBIOZNHPSGMHQ-HKWRFOASSA-N
MW402.30 g/mol
LogP1.40
Rot. Bonds7

About (Z)-(2,4-dinitrophenoxy)imino-[4-(2-fluoroethoxycarbonyl)piperazin-1-yl]-oxidoazanium

(Z)-(2,4-dinitrophenoxy)imino-[4-(2-fluoroethoxycarbonyl)piperazin-1-yl]-oxidoazanium (PubChem CID 45273187) has the molecular formula C13H15FN6O8 and a molecular weight of 402.30 g/mol. Its IUPAC name is (Z)-(2,4-dinitrophenoxy)imino-[4-(2-fluoroethoxycarbonyl)piperazin-1-yl]-oxidoazanium.

Molecular Properties

Compound Name(Z)-(2,4-dinitrophenoxy)imino-[4-(2-fluoroethoxycarbonyl)piperazin-1-yl]-oxidoazanium
PubChem CID45273187
Molecular FormulaC13H15FN6O8
Molecular Weight402.30 g/mol
Exact Mass402.09
IUPAC Name(Z)-(2,4-dinitrophenoxy)imino-[4-(2-fluoroethoxycarbonyl)piperazin-1-yl]-oxidoazanium
SMILESO=C(OCCF)N1CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H15FN6O8/c14-3-8-27-13(21)16-4-6-17(7-5-16)20(26)15-28-12-2-1-10(18(22)23)9-11(12)19(24)25/h1-2,9H,3-8H2/b20-15-
InChIKeyDJBIOZNHPSGMHQ-HKWRFOASSA-N
XLogP1.40
TPSA166.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.30
LogP ≤ 51.40
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-(2-fluoroethoxycarbonyl)piperazin-1-yl]-oxidoazanium?
The IUPAC name of (Z)-(2,4-dinitrophenoxy)imino-[4-(2-fluoroethoxycarbonyl)piperazin-1-yl]-oxidoazanium (CID 45273187) is (Z)-(2,4-dinitrophenoxy)imino-[4-(2-fluoroethoxycarbonyl)piperazin-1-yl]-oxidoazanium.
What is the SMILES notation for (Z)-(2,4-dinitrophenoxy)imino-[4-(2-fluoroethoxycarbonyl)piperazin-1-yl]-oxidoazanium?
The canonical SMILES for (Z)-(2,4-dinitrophenoxy)imino-[4-(2-fluoroethoxycarbonyl)piperazin-1-yl]-oxidoazanium is O=C(OCCF)N1CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1.
What is the InChIKey of (Z)-(2,4-dinitrophenoxy)imino-[4-(2-fluoroethoxycarbonyl)piperazin-1-yl]-oxidoazanium?
The InChIKey is DJBIOZNHPSGMHQ-HKWRFOASSA-N. The full InChI is InChI=1S/C13H15FN6O8/c14-3-8-27-13(21)16-4-6-17(7-5-16)20(26)15-28-12-2-1-10(18(22)23)9-11(12)19(24)25/h1-2,9H,3-8H2/b20-15-.
What are the key properties of (Z)-(2,4-dinitrophenoxy)imino-[4-(2-fluoroethoxycarbonyl)piperazin-1-yl]-oxidoazanium?
(Z)-(2,4-dinitrophenoxy)imino-[4-(2-fluoroethoxycarbonyl)piperazin-1-yl]-oxidoazanium has a molecular weight of 402.30 g/mol, XLogP of 1.40, 7 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-(2-fluoroethoxycarbonyl)piperazin-1-yl]-oxidoazanium is sourced from PubChem (CID 45273187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).