2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylazanium

C8H13N2O3+ — CID 59523291

IUPAC2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylazanium
SMILES[NH3+]CCOCCN1C(=O)C=CC1=O
InChIInChI=1S/C8H12N2O3/c9-3-5-13-6-4-10-7(11)1-2-8(10)12/h1-2H,3-6,9H2/p+1
InChIKeyBNOJEMQYBHYBBX-UHFFFAOYSA-O
MW185.20 g/mol
LogP-1.83
Rot. Bonds5

About 2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylazanium

2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylazanium (PubChem CID 59523291) has the molecular formula C8H13N2O3+ and a molecular weight of 185.20 g/mol. Its IUPAC name is 2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylazanium.

Molecular Properties

Compound Name2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylazanium
PubChem CID59523291
Molecular FormulaC8H13N2O3+
Molecular Weight185.20 g/mol
Exact Mass185.09
IUPAC Name2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylazanium
SMILES[NH3+]CCOCCN1C(=O)C=CC1=O
InChIInChI=1S/C8H12N2O3/c9-3-5-13-6-4-10-7(11)1-2-8(10)12/h1-2H,3-6,9H2/p+1
InChIKeyBNOJEMQYBHYBBX-UHFFFAOYSA-O
XLogP-1.83
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.20
LogP ≤ 5-1.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylazanium?
The IUPAC name of 2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylazanium (CID 59523291) is 2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylazanium.
What is the SMILES notation for 2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylazanium?
The canonical SMILES for 2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylazanium is [NH3+]CCOCCN1C(=O)C=CC1=O.
What is the InChIKey of 2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylazanium?
The InChIKey is BNOJEMQYBHYBBX-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H12N2O3/c9-3-5-13-6-4-10-7(11)1-2-8(10)12/h1-2H,3-6,9H2/p+1.
What are the key properties of 2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylazanium?
2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylazanium has a molecular weight of 185.20 g/mol, XLogP of -1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylazanium is sourced from PubChem (CID 59523291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).