2-aminoethylazanium;prop-2-enoate

C5H12N2O2 — CID 118678416

IUPAC2-aminoethylazanium;prop-2-enoate
SMILESC=CC(=O)[O-].NCC[NH3+]
InChIInChI=1S/C3H4O2.C2H8N2/c1-2-3(4)5;3-1-2-4/h2H,1H2,(H,4,5);1-4H2
InChIKeyXAQAETYSIZOJIJ-UHFFFAOYSA-N
MW132.16 g/mol
LogP-2.89
Rot. Bonds2

About 2-aminoethylazanium;prop-2-enoate

2-aminoethylazanium;prop-2-enoate (PubChem CID 118678416) has the molecular formula C5H12N2O2 and a molecular weight of 132.16 g/mol. Its IUPAC name is 2-aminoethylazanium;prop-2-enoate.

Molecular Properties

Compound Name2-aminoethylazanium;prop-2-enoate
PubChem CID118678416
Molecular FormulaC5H12N2O2
Molecular Weight132.16 g/mol
Exact Mass132.09
IUPAC Name2-aminoethylazanium;prop-2-enoate
SMILESC=CC(=O)[O-].NCC[NH3+]
InChIInChI=1S/C3H4O2.C2H8N2/c1-2-3(4)5;3-1-2-4/h2H,1H2,(H,4,5);1-4H2
InChIKeyXAQAETYSIZOJIJ-UHFFFAOYSA-N
XLogP-2.89
TPSA93.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.16
LogP ≤ 5-2.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-aminoethylazanium;prop-2-enoate?
The IUPAC name of 2-aminoethylazanium;prop-2-enoate (CID 118678416) is 2-aminoethylazanium;prop-2-enoate.
What is the SMILES notation for 2-aminoethylazanium;prop-2-enoate?
The canonical SMILES for 2-aminoethylazanium;prop-2-enoate is C=CC(=O)[O-].NCC[NH3+].
What is the InChIKey of 2-aminoethylazanium;prop-2-enoate?
The InChIKey is XAQAETYSIZOJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4O2.C2H8N2/c1-2-3(4)5;3-1-2-4/h2H,1H2,(H,4,5);1-4H2.
What are the key properties of 2-aminoethylazanium;prop-2-enoate?
2-aminoethylazanium;prop-2-enoate has a molecular weight of 132.16 g/mol, XLogP of -2.89, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethylazanium;prop-2-enoate is sourced from PubChem (CID 118678416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).