(E)-(2,5-dioxopyrrolidin-1-yl)methoxyimino-[3-hydroxypropyl(methyl)amino]-oxidoazanium

C9H16N4O5 — CID 118237698

IUPAC(E)-(2,5-dioxopyrrolidin-1-yl)methoxyimino-[3-hydroxypropyl(methyl)amino]-oxidoazanium
SMILESCN(CCCO)/[N+]([O-])=N\OCN1C(=O)CCC1=O
InChIInChI=1S/C9H16N4O5/c1-11(5-2-6-14)13(17)10-18-7-12-8(15)3-4-9(12)16/h14H,2-7H2,1H3/b13-10+
InChIKeyQSJMXFNPKRNVCU-JLHYYAGUSA-N
MW260.25 g/mol
LogP-0.78
Rot. Bonds7

About (E)-(2,5-dioxopyrrolidin-1-yl)methoxyimino-[3-hydroxypropyl(methyl)amino]-oxidoazanium

(E)-(2,5-dioxopyrrolidin-1-yl)methoxyimino-[3-hydroxypropyl(methyl)amino]-oxidoazanium (PubChem CID 118237698) has the molecular formula C9H16N4O5 and a molecular weight of 260.25 g/mol. Its IUPAC name is (E)-(2,5-dioxopyrrolidin-1-yl)methoxyimino-[3-hydroxypropyl(methyl)amino]-oxidoazanium.

Molecular Properties

Compound Name(E)-(2,5-dioxopyrrolidin-1-yl)methoxyimino-[3-hydroxypropyl(methyl)amino]-oxidoazanium
PubChem CID118237698
Molecular FormulaC9H16N4O5
Molecular Weight260.25 g/mol
Exact Mass260.11
IUPAC Name(E)-(2,5-dioxopyrrolidin-1-yl)methoxyimino-[3-hydroxypropyl(methyl)amino]-oxidoazanium
SMILESCN(CCCO)/[N+]([O-])=N\OCN1C(=O)CCC1=O
InChIInChI=1S/C9H16N4O5/c1-11(5-2-6-14)13(17)10-18-7-12-8(15)3-4-9(12)16/h14H,2-7H2,1H3/b13-10+
InChIKeyQSJMXFNPKRNVCU-JLHYYAGUSA-N
XLogP-0.78
TPSA108.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 5-0.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-(2,5-dioxopyrrolidin-1-yl)methoxyimino-[3-hydroxypropyl(methyl)amino]-oxidoazanium?
The IUPAC name of (E)-(2,5-dioxopyrrolidin-1-yl)methoxyimino-[3-hydroxypropyl(methyl)amino]-oxidoazanium (CID 118237698) is (E)-(2,5-dioxopyrrolidin-1-yl)methoxyimino-[3-hydroxypropyl(methyl)amino]-oxidoazanium.
What is the SMILES notation for (E)-(2,5-dioxopyrrolidin-1-yl)methoxyimino-[3-hydroxypropyl(methyl)amino]-oxidoazanium?
The canonical SMILES for (E)-(2,5-dioxopyrrolidin-1-yl)methoxyimino-[3-hydroxypropyl(methyl)amino]-oxidoazanium is CN(CCCO)/[N+]([O-])=N\OCN1C(=O)CCC1=O.
What is the InChIKey of (E)-(2,5-dioxopyrrolidin-1-yl)methoxyimino-[3-hydroxypropyl(methyl)amino]-oxidoazanium?
The InChIKey is QSJMXFNPKRNVCU-JLHYYAGUSA-N. The full InChI is InChI=1S/C9H16N4O5/c1-11(5-2-6-14)13(17)10-18-7-12-8(15)3-4-9(12)16/h14H,2-7H2,1H3/b13-10+.
What are the key properties of (E)-(2,5-dioxopyrrolidin-1-yl)methoxyimino-[3-hydroxypropyl(methyl)amino]-oxidoazanium?
(E)-(2,5-dioxopyrrolidin-1-yl)methoxyimino-[3-hydroxypropyl(methyl)amino]-oxidoazanium has a molecular weight of 260.25 g/mol, XLogP of -0.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-(2,5-dioxopyrrolidin-1-yl)methoxyimino-[3-hydroxypropyl(methyl)amino]-oxidoazanium is sourced from PubChem (CID 118237698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).