[(E)-2-oxopropylideneamino] acetate

C5H7NO3 — CID 88532045

IUPAC[(E)-2-oxopropylideneamino] acetate
SMILESCC(=O)/C=N/OC(C)=O
InChIInChI=1S/C5H7NO3/c1-4(7)3-6-9-5(2)8/h3H,1-2H3/b6-3+
InChIKeyCAZJDIHXPZPUCA-ZZXKWVIFSA-N
MW129.11 g/mol
LogP0.12
Rot. Bonds2

About [(E)-2-oxopropylideneamino] acetate

[(E)-2-oxopropylideneamino] acetate (PubChem CID 88532045) has the molecular formula C5H7NO3 and a molecular weight of 129.11 g/mol. Its IUPAC name is [(E)-2-oxopropylideneamino] acetate.

Molecular Properties

Compound Name[(E)-2-oxopropylideneamino] acetate
PubChem CID88532045
Molecular FormulaC5H7NO3
Molecular Weight129.11 g/mol
Exact Mass129.04
IUPAC Name[(E)-2-oxopropylideneamino] acetate
SMILESCC(=O)/C=N/OC(C)=O
InChIInChI=1S/C5H7NO3/c1-4(7)3-6-9-5(2)8/h3H,1-2H3/b6-3+
InChIKeyCAZJDIHXPZPUCA-ZZXKWVIFSA-N
XLogP0.12
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.11
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-oxopropylideneamino] acetate?
The IUPAC name of [(E)-2-oxopropylideneamino] acetate (CID 88532045) is [(E)-2-oxopropylideneamino] acetate.
What is the SMILES notation for [(E)-2-oxopropylideneamino] acetate?
The canonical SMILES for [(E)-2-oxopropylideneamino] acetate is CC(=O)/C=N/OC(C)=O.
What is the InChIKey of [(E)-2-oxopropylideneamino] acetate?
The InChIKey is CAZJDIHXPZPUCA-ZZXKWVIFSA-N. The full InChI is InChI=1S/C5H7NO3/c1-4(7)3-6-9-5(2)8/h3H,1-2H3/b6-3+.
What are the key properties of [(E)-2-oxopropylideneamino] acetate?
[(E)-2-oxopropylideneamino] acetate has a molecular weight of 129.11 g/mol, XLogP of 0.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-oxopropylideneamino] acetate is sourced from PubChem (CID 88532045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).