[3-(2,5-dioxopyrrol-1-yl)phenyl]-methyl-oxoazanium

C11H9N2O3+ — CID 88882632

IUPAC[3-(2,5-dioxopyrrol-1-yl)phenyl]-methyl-oxoazanium
SMILESC[N+](=O)c1cccc(N2C(=O)C=CC2=O)c1
InChIInChI=1S/C11H9N2O3/c1-12(16)8-3-2-4-9(7-8)13-10(14)5-6-11(13)15/h2-7H,1H3/q+1
InChIKeyXZSUQYLWKLIEGL-UHFFFAOYSA-N
MW217.20 g/mol
LogP1.16
Rot. Bonds2

About [3-(2,5-dioxopyrrol-1-yl)phenyl]-methyl-oxoazanium

[3-(2,5-dioxopyrrol-1-yl)phenyl]-methyl-oxoazanium (PubChem CID 88882632) has the molecular formula C11H9N2O3+ and a molecular weight of 217.20 g/mol. Its IUPAC name is [3-(2,5-dioxopyrrol-1-yl)phenyl]-methyl-oxoazanium.

Molecular Properties

Compound Name[3-(2,5-dioxopyrrol-1-yl)phenyl]-methyl-oxoazanium
PubChem CID88882632
Molecular FormulaC11H9N2O3+
Molecular Weight217.20 g/mol
Exact Mass217.06
IUPAC Name[3-(2,5-dioxopyrrol-1-yl)phenyl]-methyl-oxoazanium
SMILESC[N+](=O)c1cccc(N2C(=O)C=CC2=O)c1
InChIInChI=1S/C11H9N2O3/c1-12(16)8-3-2-4-9(7-8)13-10(14)5-6-11(13)15/h2-7H,1H3/q+1
InChIKeyXZSUQYLWKLIEGL-UHFFFAOYSA-N
XLogP1.16
TPSA57.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.20
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 [3-(2,5-dioxopyrrol-1-yl)phenyl]-methyl-oxoazanium?
The IUPAC name of [3-(2,5-dioxopyrrol-1-yl)phenyl]-methyl-oxoazanium (CID 88882632) is [3-(2,5-dioxopyrrol-1-yl)phenyl]-methyl-oxoazanium.
What is the SMILES notation for [3-(2,5-dioxopyrrol-1-yl)phenyl]-methyl-oxoazanium?
The canonical SMILES for [3-(2,5-dioxopyrrol-1-yl)phenyl]-methyl-oxoazanium is C[N+](=O)c1cccc(N2C(=O)C=CC2=O)c1.
What is the InChIKey of [3-(2,5-dioxopyrrol-1-yl)phenyl]-methyl-oxoazanium?
The InChIKey is XZSUQYLWKLIEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N2O3/c1-12(16)8-3-2-4-9(7-8)13-10(14)5-6-11(13)15/h2-7H,1H3/q+1.
What are the key properties of [3-(2,5-dioxopyrrol-1-yl)phenyl]-methyl-oxoazanium?
[3-(2,5-dioxopyrrol-1-yl)phenyl]-methyl-oxoazanium has a molecular weight of 217.20 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,5-dioxopyrrol-1-yl)phenyl]-methyl-oxoazanium is sourced from PubChem (CID 88882632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).