2-(prop-2-enylazaniumyl)acetate

C5H9NO2 — CID 36690796

IUPAC2-(prop-2-enylazaniumyl)acetate
SMILESC=CC[NH2+]CC(=O)[O-]
InChIInChI=1S/C5H9NO2/c1-2-3-6-4-5(7)8/h2,6H,1,3-4H2,(H,7,8)
InChIKeyYVWGGGZYGSZDKW-UHFFFAOYSA-N
MW115.13 g/mol
LogP-2.51
Rot. Bonds4

About 2-(prop-2-enylazaniumyl)acetate

2-(prop-2-enylazaniumyl)acetate (PubChem CID 36690796) has the molecular formula C5H9NO2 and a molecular weight of 115.13 g/mol. Its IUPAC name is 2-(prop-2-enylazaniumyl)acetate.

Molecular Properties

Compound Name2-(prop-2-enylazaniumyl)acetate
PubChem CID36690796
Molecular FormulaC5H9NO2
Molecular Weight115.13 g/mol
Exact Mass115.06
IUPAC Name2-(prop-2-enylazaniumyl)acetate
SMILESC=CC[NH2+]CC(=O)[O-]
InChIInChI=1S/C5H9NO2/c1-2-3-6-4-5(7)8/h2,6H,1,3-4H2,(H,7,8)
InChIKeyYVWGGGZYGSZDKW-UHFFFAOYSA-N
XLogP-2.51
TPSA56.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.13
LogP ≤ 5-2.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(prop-2-enylazaniumyl)acetate?
The IUPAC name of 2-(prop-2-enylazaniumyl)acetate (CID 36690796) is 2-(prop-2-enylazaniumyl)acetate.
What is the SMILES notation for 2-(prop-2-enylazaniumyl)acetate?
The canonical SMILES for 2-(prop-2-enylazaniumyl)acetate is C=CC[NH2+]CC(=O)[O-].
What is the InChIKey of 2-(prop-2-enylazaniumyl)acetate?
The InChIKey is YVWGGGZYGSZDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO2/c1-2-3-6-4-5(7)8/h2,6H,1,3-4H2,(H,7,8).
What are the key properties of 2-(prop-2-enylazaniumyl)acetate?
2-(prop-2-enylazaniumyl)acetate has a molecular weight of 115.13 g/mol, XLogP of -2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(prop-2-enylazaniumyl)acetate is sourced from PubChem (CID 36690796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).