3-ethyliminopropanoic acid

C5H9NO2 — CID 54438010

IUPAC3-ethyliminopropanoic acid
SMILESCC/N=C/CC(=O)O
InChIInChI=1S/C5H9NO2/c1-2-6-4-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)/b6-4+
InChIKeyWMCABDYVTWXCGK-GQCTYLIASA-N
MW115.13 g/mol
LogP0.55
Rot. Bonds3

About 3-ethyliminopropanoic acid

3-ethyliminopropanoic acid (PubChem CID 54438010) has the molecular formula C5H9NO2 and a molecular weight of 115.13 g/mol. Its IUPAC name is 3-ethyliminopropanoic acid.

Molecular Properties

Compound Name3-ethyliminopropanoic acid
PubChem CID54438010
Molecular FormulaC5H9NO2
Molecular Weight115.13 g/mol
Exact Mass115.06
IUPAC Name3-ethyliminopropanoic acid
SMILESCC/N=C/CC(=O)O
InChIInChI=1S/C5H9NO2/c1-2-6-4-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)/b6-4+
InChIKeyWMCABDYVTWXCGK-GQCTYLIASA-N
XLogP0.55
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.13
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyliminopropanoic acid?
The IUPAC name of 3-ethyliminopropanoic acid (CID 54438010) is 3-ethyliminopropanoic acid.
What is the SMILES notation for 3-ethyliminopropanoic acid?
The canonical SMILES for 3-ethyliminopropanoic acid is CC/N=C/CC(=O)O.
What is the InChIKey of 3-ethyliminopropanoic acid?
The InChIKey is WMCABDYVTWXCGK-GQCTYLIASA-N. The full InChI is InChI=1S/C5H9NO2/c1-2-6-4-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)/b6-4+.
What are the key properties of 3-ethyliminopropanoic acid?
3-ethyliminopropanoic acid has a molecular weight of 115.13 g/mol, XLogP of 0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyliminopropanoic acid is sourced from PubChem (CID 54438010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).