[3-[(2,5-dioxopyrrolidin-1-yl)oxymethyl]-4-nitrophenyl]imino-iminoazanium

C11H10N5O5+ — CID 142517312

IUPAC[3-[(2,5-dioxopyrrolidin-1-yl)oxymethyl]-4-nitrophenyl]imino-iminoazanium
SMILESN=[N+]=Nc1ccc([N+](=O)[O-])c(CON2C(=O)CCC2=O)c1
InChIInChI=1S/C11H10N5O5/c12-14-13-8-1-2-9(16(19)20)7(5-8)6-21-15-10(17)3-4-11(15)18/h1-2,5,12H,3-4,6H2/q+1
InChIKeyLTXCIQLTLPUDMQ-UHFFFAOYSA-N
MW292.23 g/mol
LogP1.36
Rot. Bonds5

About [3-[(2,5-dioxopyrrolidin-1-yl)oxymethyl]-4-nitrophenyl]imino-iminoazanium

[3-[(2,5-dioxopyrrolidin-1-yl)oxymethyl]-4-nitrophenyl]imino-iminoazanium (PubChem CID 142517312) has the molecular formula C11H10N5O5+ and a molecular weight of 292.23 g/mol. Its IUPAC name is [3-[(2,5-dioxopyrrolidin-1-yl)oxymethyl]-4-nitrophenyl]imino-iminoazanium.

Molecular Properties

Compound Name[3-[(2,5-dioxopyrrolidin-1-yl)oxymethyl]-4-nitrophenyl]imino-iminoazanium
PubChem CID142517312
Molecular FormulaC11H10N5O5+
Molecular Weight292.23 g/mol
Exact Mass292.07
IUPAC Name[3-[(2,5-dioxopyrrolidin-1-yl)oxymethyl]-4-nitrophenyl]imino-iminoazanium
SMILESN=[N+]=Nc1ccc([N+](=O)[O-])c(CON2C(=O)CCC2=O)c1
InChIInChI=1S/C11H10N5O5/c12-14-13-8-1-2-9(16(19)20)7(5-8)6-21-15-10(17)3-4-11(15)18/h1-2,5,12H,3-4,6H2/q+1
InChIKeyLTXCIQLTLPUDMQ-UHFFFAOYSA-N
XLogP1.36
TPSA140.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.23
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[3-[(2,5-dioxopyrrolidin-1-yl)oxymethyl]-4-nitrophenyl]imino-methylideneazanium
CID 152899796
(4-tert-butyl-3-nitrophenyl)imino-iminoazanium
CID 164938242
(2,5-dioxopyrrolidin-1-yl) 7-(4-azido-2-nitrophenyl)heptanoate
CID 158500835
disodium;1-[3-[[4-[5-(azanidylidenemethylideneamino)-2-nitrophenyl]-4-oxobutyl]disulfanyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate;1-[7-(4-azido-2-nitrophenyl)heptanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate;1-[(5-azido-2-nitrophenyl)methoxy]pyrrolidine-2,5-dione;(2,5-dioxopyrrolidin-1-yl) 7-(4-azido-2-nitrophenyl)heptanoate
CID 163914791
4-methyl-2-[(5-methyl-2-nitrophenyl)methoxymethyl]-1-nitrobenzene
CID 150905300
(2,5-dioxopyrrolidin-1-yl) 4-[[4-(hydroxymethyl)-3-nitrophenyl]methoxy]butanoate
CID 175103823
4-azido-2-fluoro-1-nitrobenzene
CID 15088119
4-azido-2-methyl-1-nitrobenzene
CID 80583441
2-(4-azido-2-nitroanilino)-2-(2,5-dioxopyrrolidin-1-yl)butanoic acid
CID 22630715
4-azido-1-nitro-2-propoxybenzene
CID 80583524
4-fluoro-2-[(2-iodophenoxy)methyl]-1-nitrobenzene
CID 47230967
1-[[3-[1-(2,5-dioxopyrrolidin-1-yl)oxyethyl]-4-nitrophenyl]methyl]pyrrole-2,5-dione
CID 102471966

Frequently Asked Questions

What is the IUPAC name of [3-[(2,5-dioxopyrrolidin-1-yl)oxymethyl]-4-nitrophenyl]imino-iminoazanium?
The IUPAC name of [3-[(2,5-dioxopyrrolidin-1-yl)oxymethyl]-4-nitrophenyl]imino-iminoazanium (CID 142517312) is [3-[(2,5-dioxopyrrolidin-1-yl)oxymethyl]-4-nitrophenyl]imino-iminoazanium.
What is the SMILES notation for [3-[(2,5-dioxopyrrolidin-1-yl)oxymethyl]-4-nitrophenyl]imino-iminoazanium?
The canonical SMILES for [3-[(2,5-dioxopyrrolidin-1-yl)oxymethyl]-4-nitrophenyl]imino-iminoazanium is N=[N+]=Nc1ccc([N+](=O)[O-])c(CON2C(=O)CCC2=O)c1.
What is the InChIKey of [3-[(2,5-dioxopyrrolidin-1-yl)oxymethyl]-4-nitrophenyl]imino-iminoazanium?
The InChIKey is LTXCIQLTLPUDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N5O5/c12-14-13-8-1-2-9(16(19)20)7(5-8)6-21-15-10(17)3-4-11(15)18/h1-2,5,12H,3-4,6H2/q+1.
What are the key properties of [3-[(2,5-dioxopyrrolidin-1-yl)oxymethyl]-4-nitrophenyl]imino-iminoazanium?
[3-[(2,5-dioxopyrrolidin-1-yl)oxymethyl]-4-nitrophenyl]imino-iminoazanium has a molecular weight of 292.23 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2,5-dioxopyrrolidin-1-yl)oxymethyl]-4-nitrophenyl]imino-iminoazanium is sourced from PubChem (CID 142517312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).