3-[(2Z)-2-(1-ethoxy-1-oxopropan-2-ylidene)hydrazinyl]-3-oxopropanoic acid

C8H12N2O5 — CID 141213876

IUPAC3-[(2Z)-2-(1-ethoxy-1-oxopropan-2-ylidene)hydrazinyl]-3-oxopropanoic acid
SMILESCCOC(=O)/C(C)=N\NC(=O)CC(=O)O
InChIInChI=1S/C8H12N2O5/c1-3-15-8(14)5(2)9-10-6(11)4-7(12)13/h3-4H2,1-2H3,(H,10,11)(H,12,13)/b9-5-
InChIKeyPURNBLPIBUSQME-UITAMQMPSA-N
MW216.19 g/mol
LogP-0.48
Rot. Bonds5

About 3-[(2Z)-2-(1-ethoxy-1-oxopropan-2-ylidene)hydrazinyl]-3-oxopropanoic acid

3-[(2Z)-2-(1-ethoxy-1-oxopropan-2-ylidene)hydrazinyl]-3-oxopropanoic acid (PubChem CID 141213876) has the molecular formula C8H12N2O5 and a molecular weight of 216.19 g/mol. Its IUPAC name is 3-[(2Z)-2-(1-ethoxy-1-oxopropan-2-ylidene)hydrazinyl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(2Z)-2-(1-ethoxy-1-oxopropan-2-ylidene)hydrazinyl]-3-oxopropanoic acid
PubChem CID141213876
Molecular FormulaC8H12N2O5
Molecular Weight216.19 g/mol
Exact Mass216.07
IUPAC Name3-[(2Z)-2-(1-ethoxy-1-oxopropan-2-ylidene)hydrazinyl]-3-oxopropanoic acid
SMILESCCOC(=O)/C(C)=N\NC(=O)CC(=O)O
InChIInChI=1S/C8H12N2O5/c1-3-15-8(14)5(2)9-10-6(11)4-7(12)13/h3-4H2,1-2H3,(H,10,11)(H,12,13)/b9-5-
InChIKeyPURNBLPIBUSQME-UITAMQMPSA-N
XLogP-0.48
TPSA105.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 3-[(2Z)-2-(1-ethoxy-1-oxopropan-2-ylidene)hydrazinyl]-3-oxopropanoic acid?
The IUPAC name of 3-[(2Z)-2-(1-ethoxy-1-oxopropan-2-ylidene)hydrazinyl]-3-oxopropanoic acid (CID 141213876) is 3-[(2Z)-2-(1-ethoxy-1-oxopropan-2-ylidene)hydrazinyl]-3-oxopropanoic acid.
What is the SMILES notation for 3-[(2Z)-2-(1-ethoxy-1-oxopropan-2-ylidene)hydrazinyl]-3-oxopropanoic acid?
The canonical SMILES for 3-[(2Z)-2-(1-ethoxy-1-oxopropan-2-ylidene)hydrazinyl]-3-oxopropanoic acid is CCOC(=O)/C(C)=N\NC(=O)CC(=O)O.
What is the InChIKey of 3-[(2Z)-2-(1-ethoxy-1-oxopropan-2-ylidene)hydrazinyl]-3-oxopropanoic acid?
The InChIKey is PURNBLPIBUSQME-UITAMQMPSA-N. The full InChI is InChI=1S/C8H12N2O5/c1-3-15-8(14)5(2)9-10-6(11)4-7(12)13/h3-4H2,1-2H3,(H,10,11)(H,12,13)/b9-5-.
What are the key properties of 3-[(2Z)-2-(1-ethoxy-1-oxopropan-2-ylidene)hydrazinyl]-3-oxopropanoic acid?
3-[(2Z)-2-(1-ethoxy-1-oxopropan-2-ylidene)hydrazinyl]-3-oxopropanoic acid has a molecular weight of 216.19 g/mol, XLogP of -0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-2-(1-ethoxy-1-oxopropan-2-ylidene)hydrazinyl]-3-oxopropanoic acid is sourced from PubChem (CID 141213876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).