[2-[[5-(2,5-dioxopyrrol-1-yl)oxy-5-oxopentanoyl]-methylamino]oxy-2-oxoacetyl]-methylidyneazanium

C13H12N3O8+ — CID 163819040

IUPAC[2-[[5-(2,5-dioxopyrrol-1-yl)oxy-5-oxopentanoyl]-methylamino]oxy-2-oxoacetyl]-methylidyneazanium
SMILESC#[N+]C(=O)C(=O)ON(C)C(=O)CCCC(=O)ON1C(=O)C=CC1=O
InChIInChI=1S/C13H12N3O8/c1-14-12(21)13(22)24-15(2)8(17)4-3-5-11(20)23-16-9(18)6-7-10(16)19/h1,6-7H,3-5H2,2H3/q+1
InChIKeyNTUZOGQNHMGTTM-UHFFFAOYSA-N
MW338.25 g/mol
LogP-1.05
Rot. Bonds5

About [2-[[5-(2,5-dioxopyrrol-1-yl)oxy-5-oxopentanoyl]-methylamino]oxy-2-oxoacetyl]-methylidyneazanium

[2-[[5-(2,5-dioxopyrrol-1-yl)oxy-5-oxopentanoyl]-methylamino]oxy-2-oxoacetyl]-methylidyneazanium (PubChem CID 163819040) has the molecular formula C13H12N3O8+ and a molecular weight of 338.25 g/mol. Its IUPAC name is [2-[[5-(2,5-dioxopyrrol-1-yl)oxy-5-oxopentanoyl]-methylamino]oxy-2-oxoacetyl]-methylidyneazanium.

Molecular Properties

Compound Name[2-[[5-(2,5-dioxopyrrol-1-yl)oxy-5-oxopentanoyl]-methylamino]oxy-2-oxoacetyl]-methylidyneazanium
PubChem CID163819040
Molecular FormulaC13H12N3O8+
Molecular Weight338.25 g/mol
Exact Mass338.06
IUPAC Name[2-[[5-(2,5-dioxopyrrol-1-yl)oxy-5-oxopentanoyl]-methylamino]oxy-2-oxoacetyl]-methylidyneazanium
SMILESC#[N+]C(=O)C(=O)ON(C)C(=O)CCCC(=O)ON1C(=O)C=CC1=O
InChIInChI=1S/C13H12N3O8/c1-14-12(21)13(22)24-15(2)8(17)4-3-5-11(20)23-16-9(18)6-7-10(16)19/h1,6-7H,3-5H2,2H3/q+1
InChIKeyNTUZOGQNHMGTTM-UHFFFAOYSA-N
XLogP-1.05
TPSA131.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 5-1.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[[5-(2,5-dioxopyrrol-1-yl)oxy-5-oxopentanoyl]-methylamino] cyclooct-4-ene-1-carboxylate
CID 163425033
(2,5-dioxopyrrolidin-1-yl) 5-[[2-(2H-azet-1-yl)-2-oxoacetyl]oxy-methylamino]-5-oxopentanoate
CID 163588977
(2,5-dioxopyrrol-1-yl) 7-methyloctanoate
CID 138576057
1-O-(2,5-dioxopyrrolidin-1-yl) 11-O-[methyl(4-oxobutanoyl)amino] undecanedioate
CID 126540985
(2,5-dioxopyrrol-1-yl) 3-(2,2,6,6-tetramethylpiperidin-1-yl)propanoate
CID 174848384
(2,5-dioxopyrrolidin-1-yl) 5-oxoheptanoate
CID 87104242
(2,5-dioxopyrrolidin-1-yl) 6-bromo-5-oxohexanoate
CID 149046633
(2,5-dioxopyrrol-1-yl) 4-[1,3-bis(methoxycarbamoyloxy)propan-2-yloxy]butanoate;ethene
CID 161103587
(2,5-dioxopyrrolidin-1-yl) 4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butanoate
CID 146215567
[methyl(4-oxobutanoyl)amino] 3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoate
CID 174244463
(2,5-dioxopyrrolidin-1-yl) 8,8-dimethyl-5-oxononanoate
CID 147058530
(2,5-dioxopyrrolidin-1-yl) 4-(dimethylamino)butanoate;ethane
CID 178100536

Frequently Asked Questions

What is the IUPAC name of [2-[[5-(2,5-dioxopyrrol-1-yl)oxy-5-oxopentanoyl]-methylamino]oxy-2-oxoacetyl]-methylidyneazanium?
The IUPAC name of [2-[[5-(2,5-dioxopyrrol-1-yl)oxy-5-oxopentanoyl]-methylamino]oxy-2-oxoacetyl]-methylidyneazanium (CID 163819040) is [2-[[5-(2,5-dioxopyrrol-1-yl)oxy-5-oxopentanoyl]-methylamino]oxy-2-oxoacetyl]-methylidyneazanium.
What is the SMILES notation for [2-[[5-(2,5-dioxopyrrol-1-yl)oxy-5-oxopentanoyl]-methylamino]oxy-2-oxoacetyl]-methylidyneazanium?
The canonical SMILES for [2-[[5-(2,5-dioxopyrrol-1-yl)oxy-5-oxopentanoyl]-methylamino]oxy-2-oxoacetyl]-methylidyneazanium is C#[N+]C(=O)C(=O)ON(C)C(=O)CCCC(=O)ON1C(=O)C=CC1=O.
What is the InChIKey of [2-[[5-(2,5-dioxopyrrol-1-yl)oxy-5-oxopentanoyl]-methylamino]oxy-2-oxoacetyl]-methylidyneazanium?
The InChIKey is NTUZOGQNHMGTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N3O8/c1-14-12(21)13(22)24-15(2)8(17)4-3-5-11(20)23-16-9(18)6-7-10(16)19/h1,6-7H,3-5H2,2H3/q+1.
What are the key properties of [2-[[5-(2,5-dioxopyrrol-1-yl)oxy-5-oxopentanoyl]-methylamino]oxy-2-oxoacetyl]-methylidyneazanium?
[2-[[5-(2,5-dioxopyrrol-1-yl)oxy-5-oxopentanoyl]-methylamino]oxy-2-oxoacetyl]-methylidyneazanium has a molecular weight of 338.25 g/mol, XLogP of -1.05, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-(2,5-dioxopyrrol-1-yl)oxy-5-oxopentanoyl]-methylamino]oxy-2-oxoacetyl]-methylidyneazanium is sourced from PubChem (CID 163819040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).