(Z)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[5-[(Z)-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium

C16H22N8O10 — CID 25179308

IUPAC(Z)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[5-[(Z)-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(O/N=[N+](\[O-])N2CCC[C@H]2CO)cc1O/N=[N+](\[O-])N1CCC[C@H]1CO
InChIInChI=1S/C16H22N8O10/c25-9-11-3-1-5-19(11)23(31)17-33-15-8-16(14(22(29)30)7-13(15)21(27)28)34-18-24(32)20-6-2-4-12(20)10-26/h7-8,11-12,25-26H,1-6,9-10H2/b23-17-,24-18-/t11-,12-/m0/s1
InChIKeyLAWHCRGLQMLZTC-SDGVSYAHSA-N
MW486.40 g/mol
LogP0.76
Rot. Bonds10

About (Z)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[5-[(Z)-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium

(Z)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[5-[(Z)-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium (PubChem CID 25179308) has the molecular formula C16H22N8O10 and a molecular weight of 486.40 g/mol. Its IUPAC name is (Z)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[5-[(Z)-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium.

Molecular Properties

Compound Name(Z)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[5-[(Z)-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium
PubChem CID25179308
Molecular FormulaC16H22N8O10
Molecular Weight486.40 g/mol
Exact Mass486.15
IUPAC Name(Z)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[5-[(Z)-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(O/N=[N+](\[O-])N2CCC[C@H]2CO)cc1O/N=[N+](\[O-])N1CCC[C@H]1CO
InChIInChI=1S/C16H22N8O10/c25-9-11-3-1-5-19(11)23(31)17-33-15-8-16(14(22(29)30)7-13(15)21(27)28)34-18-24(32)20-6-2-4-12(20)10-26/h7-8,11-12,25-26H,1-6,9-10H2/b23-17-,24-18-/t11-,12-/m0/s1
InChIKeyLAWHCRGLQMLZTC-SDGVSYAHSA-N
XLogP0.76
TPSA228.54 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.40
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[5-[(Z)-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium?
The IUPAC name of (Z)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[5-[(Z)-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium (CID 25179308) is (Z)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[5-[(Z)-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium.
What is the SMILES notation for (Z)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[5-[(Z)-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium?
The canonical SMILES for (Z)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[5-[(Z)-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium is O=[N+]([O-])c1cc([N+](=O)[O-])c(O/N=[N+](\[O-])N2CCC[C@H]2CO)cc1O/N=[N+](\[O-])N1CCC[C@H]1CO.
What is the InChIKey of (Z)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[5-[(Z)-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium?
The InChIKey is LAWHCRGLQMLZTC-SDGVSYAHSA-N. The full InChI is InChI=1S/C16H22N8O10/c25-9-11-3-1-5-19(11)23(31)17-33-15-8-16(14(22(29)30)7-13(15)21(27)28)34-18-24(32)20-6-2-4-12(20)10-26/h7-8,11-12,25-26H,1-6,9-10H2/b23-17-,24-18-/t11-,12-/m0/s1.
What are the key properties of (Z)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[5-[(Z)-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium?
(Z)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[5-[(Z)-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium has a molecular weight of 486.40 g/mol, XLogP of 0.76, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[5-[(Z)-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium is sourced from PubChem (CID 25179308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).