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

C12H11N4O5+ — CID 152899796

IUPAC[3-[(2,5-dioxopyrrolidin-1-yl)oxymethyl]-4-nitrophenyl]imino-methylideneazanium
SMILESC=[N+]=Nc1ccc([N+](=O)[O-])c(CON2C(=O)CCC2=O)c1
InChIInChI=1S/C12H11N4O5/c1-13-14-9-2-3-10(16(19)20)8(6-9)7-21-15-11(17)4-5-12(15)18/h2-3,6H,1,4-5,7H2/q+1
InChIKeyQDPOFBVKEFLQNI-UHFFFAOYSA-N
MW291.24 g/mol
LogP1.17
Rot. Bonds5

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

[3-[(2,5-dioxopyrrolidin-1-yl)oxymethyl]-4-nitrophenyl]imino-methylideneazanium (PubChem CID 152899796) has the molecular formula C12H11N4O5+ and a molecular weight of 291.24 g/mol. Its IUPAC name is [3-[(2,5-dioxopyrrolidin-1-yl)oxymethyl]-4-nitrophenyl]imino-methylideneazanium.

Molecular Properties

Compound Name[3-[(2,5-dioxopyrrolidin-1-yl)oxymethyl]-4-nitrophenyl]imino-methylideneazanium
PubChem CID152899796
Molecular FormulaC12H11N4O5+
Molecular Weight291.24 g/mol
Exact Mass291.07
IUPAC Name[3-[(2,5-dioxopyrrolidin-1-yl)oxymethyl]-4-nitrophenyl]imino-methylideneazanium
SMILESC=[N+]=Nc1ccc([N+](=O)[O-])c(CON2C(=O)CCC2=O)c1
InChIInChI=1S/C12H11N4O5/c1-13-14-9-2-3-10(16(19)20)8(6-9)7-21-15-11(17)4-5-12(15)18/h2-3,6H,1,4-5,7H2/q+1
InChIKeyQDPOFBVKEFLQNI-UHFFFAOYSA-N
XLogP1.17
TPSA116.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.24
LogP ≤ 51.17
H-Bond Donors ≤ 50
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-[(2,5-dioxopyrrolidin-1-yl)oxymethyl]-4-nitrophenyl]imino-iminoazanium
CID 142517312
(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
5-azido-2-nitrobenzoic acid;pyrrolidine-2,5-dione
CID 175215119
(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-methylideneazanium?
The IUPAC name of [3-[(2,5-dioxopyrrolidin-1-yl)oxymethyl]-4-nitrophenyl]imino-methylideneazanium (CID 152899796) is [3-[(2,5-dioxopyrrolidin-1-yl)oxymethyl]-4-nitrophenyl]imino-methylideneazanium.
What is the SMILES notation for [3-[(2,5-dioxopyrrolidin-1-yl)oxymethyl]-4-nitrophenyl]imino-methylideneazanium?
The canonical SMILES for [3-[(2,5-dioxopyrrolidin-1-yl)oxymethyl]-4-nitrophenyl]imino-methylideneazanium is C=[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-methylideneazanium?
The InChIKey is QDPOFBVKEFLQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N4O5/c1-13-14-9-2-3-10(16(19)20)8(6-9)7-21-15-11(17)4-5-12(15)18/h2-3,6H,1,4-5,7H2/q+1.
What are the key properties of [3-[(2,5-dioxopyrrolidin-1-yl)oxymethyl]-4-nitrophenyl]imino-methylideneazanium?
[3-[(2,5-dioxopyrrolidin-1-yl)oxymethyl]-4-nitrophenyl]imino-methylideneazanium has a molecular weight of 291.24 g/mol, XLogP of 1.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2,5-dioxopyrrolidin-1-yl)oxymethyl]-4-nitrophenyl]imino-methylideneazanium is sourced from PubChem (CID 152899796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).