N-(1-carboxyethyl)ethanimine oxide

C5H9NO3 — CID 134985809

IUPACN-(1-carboxyethyl)ethanimine oxide
SMILESC/C=[N+](\[O-])C(C)C(=O)O
InChIInChI=1S/C5H9NO3/c1-3-6(9)4(2)5(7)8/h3-4H,1-2H3,(H,7,8)/b6-3-
InChIKeyNLXLJKRFUWRHDE-UTCJRWHESA-N
MW131.13 g/mol
LogP0.06
Rot. Bonds2

About N-(1-carboxyethyl)ethanimine oxide

N-(1-carboxyethyl)ethanimine oxide (PubChem CID 134985809) has the molecular formula C5H9NO3 and a molecular weight of 131.13 g/mol. Its IUPAC name is N-(1-carboxyethyl)ethanimine oxide.

Molecular Properties

Compound NameN-(1-carboxyethyl)ethanimine oxide
PubChem CID134985809
Molecular FormulaC5H9NO3
Molecular Weight131.13 g/mol
Exact Mass131.06
IUPAC NameN-(1-carboxyethyl)ethanimine oxide
SMILESC/C=[N+](\[O-])C(C)C(=O)O
InChIInChI=1S/C5H9NO3/c1-3-6(9)4(2)5(7)8/h3-4H,1-2H3,(H,7,8)/b6-3-
InChIKeyNLXLJKRFUWRHDE-UTCJRWHESA-N
XLogP0.06
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.13
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-carboxyethyl)ethanimine oxide?
The IUPAC name of N-(1-carboxyethyl)ethanimine oxide (CID 134985809) is N-(1-carboxyethyl)ethanimine oxide.
What is the SMILES notation for N-(1-carboxyethyl)ethanimine oxide?
The canonical SMILES for N-(1-carboxyethyl)ethanimine oxide is C/C=[N+](\[O-])C(C)C(=O)O.
What is the InChIKey of N-(1-carboxyethyl)ethanimine oxide?
The InChIKey is NLXLJKRFUWRHDE-UTCJRWHESA-N. The full InChI is InChI=1S/C5H9NO3/c1-3-6(9)4(2)5(7)8/h3-4H,1-2H3,(H,7,8)/b6-3-.
What are the key properties of N-(1-carboxyethyl)ethanimine oxide?
N-(1-carboxyethyl)ethanimine oxide has a molecular weight of 131.13 g/mol, XLogP of 0.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-carboxyethyl)ethanimine oxide is sourced from PubChem (CID 134985809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).