2-[(2,5-dioxopyrrolidin-3-yl)-prop-2-enylamino]acetic acid

C9H12N2O4 — CID 79277258

IUPAC2-[(2,5-dioxopyrrolidin-3-yl)-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C1CC(=O)NC1=O
InChIInChI=1S/C9H12N2O4/c1-2-3-11(5-8(13)14)6-4-7(12)10-9(6)15/h2,6H,1,3-5H2,(H,13,14)(H,10,12,15)
InChIKeyNNZIIMRIVAOXEK-UHFFFAOYSA-N
MW212.20 g/mol
LogP-1.03
Rot. Bonds5

About 2-[(2,5-dioxopyrrolidin-3-yl)-prop-2-enylamino]acetic acid

2-[(2,5-dioxopyrrolidin-3-yl)-prop-2-enylamino]acetic acid (PubChem CID 79277258) has the molecular formula C9H12N2O4 and a molecular weight of 212.20 g/mol. Its IUPAC name is 2-[(2,5-dioxopyrrolidin-3-yl)-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(2,5-dioxopyrrolidin-3-yl)-prop-2-enylamino]acetic acid
PubChem CID79277258
Molecular FormulaC9H12N2O4
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Name2-[(2,5-dioxopyrrolidin-3-yl)-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C1CC(=O)NC1=O
InChIInChI=1S/C9H12N2O4/c1-2-3-11(5-8(13)14)6-4-7(12)10-9(6)15/h2,6H,1,3-5H2,(H,13,14)(H,10,12,15)
InChIKeyNNZIIMRIVAOXEK-UHFFFAOYSA-N
XLogP-1.03
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 5-1.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dioxopyrrolidin-3-yl)-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(2,5-dioxopyrrolidin-3-yl)-prop-2-enylamino]acetic acid (CID 79277258) is 2-[(2,5-dioxopyrrolidin-3-yl)-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(2,5-dioxopyrrolidin-3-yl)-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(2,5-dioxopyrrolidin-3-yl)-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)C1CC(=O)NC1=O.
What is the InChIKey of 2-[(2,5-dioxopyrrolidin-3-yl)-prop-2-enylamino]acetic acid?
The InChIKey is NNZIIMRIVAOXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-2-3-11(5-8(13)14)6-4-7(12)10-9(6)15/h2,6H,1,3-5H2,(H,13,14)(H,10,12,15).
What are the key properties of 2-[(2,5-dioxopyrrolidin-3-yl)-prop-2-enylamino]acetic acid?
2-[(2,5-dioxopyrrolidin-3-yl)-prop-2-enylamino]acetic acid has a molecular weight of 212.20 g/mol, XLogP of -1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dioxopyrrolidin-3-yl)-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79277258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).