(Z)-(2,4-dinitrophenoxy)imino-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-oxidoazanium

C12H13N5O8 — CID 25146078

IUPAC(Z)-(2,4-dinitrophenoxy)imino-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-oxidoazanium
SMILESCOC(=O)[C@@H]1CCCN1/[N+]([O-])=N/Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O8/c1-24-12(18)9-3-2-6-14(9)17(23)13-25-11-5-4-8(15(19)20)7-10(11)16(21)22/h4-5,7,9H,2-3,6H2,1H3/b17-13-/t9-/m0/s1
InChIKeyQWHCVJSPDUQBJM-KWSCKXNYSA-N
MW355.26 g/mol
LogP1.31
Rot. Bonds6

About (Z)-(2,4-dinitrophenoxy)imino-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-oxidoazanium

(Z)-(2,4-dinitrophenoxy)imino-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-oxidoazanium (PubChem CID 25146078) has the molecular formula C12H13N5O8 and a molecular weight of 355.26 g/mol. Its IUPAC name is (Z)-(2,4-dinitrophenoxy)imino-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-oxidoazanium.

Molecular Properties

Compound Name(Z)-(2,4-dinitrophenoxy)imino-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-oxidoazanium
PubChem CID25146078
Molecular FormulaC12H13N5O8
Molecular Weight355.26 g/mol
Exact Mass355.08
IUPAC Name(Z)-(2,4-dinitrophenoxy)imino-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-oxidoazanium
SMILESCOC(=O)[C@@H]1CCCN1/[N+]([O-])=N/Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O8/c1-24-12(18)9-3-2-6-14(9)17(23)13-25-11-5-4-8(15(19)20)7-10(11)16(21)22/h4-5,7,9H,2-3,6H2,1H3/b17-13-/t9-/m0/s1
InChIKeyQWHCVJSPDUQBJM-KWSCKXNYSA-N
XLogP1.31
TPSA163.48 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 51.31
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-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-oxidoazanium?
The IUPAC name of (Z)-(2,4-dinitrophenoxy)imino-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-oxidoazanium (CID 25146078) is (Z)-(2,4-dinitrophenoxy)imino-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-oxidoazanium.
What is the SMILES notation for (Z)-(2,4-dinitrophenoxy)imino-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-oxidoazanium?
The canonical SMILES for (Z)-(2,4-dinitrophenoxy)imino-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-oxidoazanium is COC(=O)[C@@H]1CCCN1/[N+]([O-])=N/Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of (Z)-(2,4-dinitrophenoxy)imino-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-oxidoazanium?
The InChIKey is QWHCVJSPDUQBJM-KWSCKXNYSA-N. The full InChI is InChI=1S/C12H13N5O8/c1-24-12(18)9-3-2-6-14(9)17(23)13-25-11-5-4-8(15(19)20)7-10(11)16(21)22/h4-5,7,9H,2-3,6H2,1H3/b17-13-/t9-/m0/s1.
What are the key properties of (Z)-(2,4-dinitrophenoxy)imino-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-oxidoazanium?
(Z)-(2,4-dinitrophenoxy)imino-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-oxidoazanium has a molecular weight of 355.26 g/mol, XLogP of 1.31, 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-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-oxidoazanium is sourced from PubChem (CID 25146078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).