(2,5-dioxopyrrolidin-1-yl) 3-[[(E)-(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]carbamoyloxy]propanoate

C17H15N5O8 — CID 172949814

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-[[(E)-(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]carbamoyloxy]propanoate
SMILESO=C(CCOC(=O)N/N=C/c1c[n+]([O-])c2ccccc2[n+]1[O-])ON1C(=O)CCC1=O
InChIInChI=1S/C17H15N5O8/c23-14-5-6-15(24)22(14)30-16(25)7-8-29-17(26)19-18-9-11-10-20(27)12-3-1-2-4-13(12)21(11)28/h1-4,9-10H,5-8H2,(H,19,26)/b18-9+
InChIKeyBYFQJCNYEQWDOZ-GIJQJNRQSA-N
MW417.33 g/mol
LogP-0.84
Rot. Bonds6

About (2,5-dioxopyrrolidin-1-yl) 3-[[(E)-(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]carbamoyloxy]propanoate

(2,5-dioxopyrrolidin-1-yl) 3-[[(E)-(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]carbamoyloxy]propanoate (PubChem CID 172949814) has the molecular formula C17H15N5O8 and a molecular weight of 417.33 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[[(E)-(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]carbamoyloxy]propanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-[[(E)-(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]carbamoyloxy]propanoate
PubChem CID172949814
Molecular FormulaC17H15N5O8
Molecular Weight417.33 g/mol
Exact Mass417.09
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-[[(E)-(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]carbamoyloxy]propanoate
SMILESO=C(CCOC(=O)N/N=C/c1c[n+]([O-])c2ccccc2[n+]1[O-])ON1C(=O)CCC1=O
InChIInChI=1S/C17H15N5O8/c23-14-5-6-15(24)22(14)30-16(25)7-8-29-17(26)19-18-9-11-10-20(27)12-3-1-2-4-13(12)21(11)28/h1-4,9-10H,5-8H2,(H,19,26)/b18-9+
InChIKeyBYFQJCNYEQWDOZ-GIJQJNRQSA-N
XLogP-0.84
TPSA168.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.33
LogP ≤ 5-0.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[[(E)-(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]carbamoyloxy]propanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[[(E)-(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]carbamoyloxy]propanoate (CID 172949814) is (2,5-dioxopyrrolidin-1-yl) 3-[[(E)-(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]carbamoyloxy]propanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[[(E)-(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]carbamoyloxy]propanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[[(E)-(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]carbamoyloxy]propanoate is O=C(CCOC(=O)N/N=C/c1c[n+]([O-])c2ccccc2[n+]1[O-])ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[[(E)-(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]carbamoyloxy]propanoate?
The InChIKey is BYFQJCNYEQWDOZ-GIJQJNRQSA-N. The full InChI is InChI=1S/C17H15N5O8/c23-14-5-6-15(24)22(14)30-16(25)7-8-29-17(26)19-18-9-11-10-20(27)12-3-1-2-4-13(12)21(11)28/h1-4,9-10H,5-8H2,(H,19,26)/b18-9+.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[[(E)-(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]carbamoyloxy]propanoate?
(2,5-dioxopyrrolidin-1-yl) 3-[[(E)-(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]carbamoyloxy]propanoate has a molecular weight of 417.33 g/mol, XLogP of -0.84, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 3-[[(E)-(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]carbamoyloxy]propanoate is sourced from PubChem (CID 172949814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).