2-[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-yl]acetic acid

C13H12N2O4 — CID 67866803

IUPAC2-[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-yl]acetic acid
SMILESO=C(O)CC1NC(=O)/C(=C/c2ccccc2)NC1=O
InChIInChI=1S/C13H12N2O4/c16-11(17)7-10-13(19)14-9(12(18)15-10)6-8-4-2-1-3-5-8/h1-6,10H,7H2,(H,14,19)(H,15,18)(H,16,17)/b9-6-
InChIKeyMNJDOZNPTPIUMA-TWGQIWQCSA-N
MW260.25 g/mol
LogP0.12
Rot. Bonds3

About 2-[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-yl]acetic acid

2-[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-yl]acetic acid (PubChem CID 67866803) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is 2-[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-yl]acetic acid
PubChem CID67866803
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name2-[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-yl]acetic acid
SMILESO=C(O)CC1NC(=O)/C(=C/c2ccccc2)NC1=O
InChIInChI=1S/C13H12N2O4/c16-11(17)7-10-13(19)14-9(12(18)15-10)6-8-4-2-1-3-5-8/h1-6,10H,7H2,(H,14,19)(H,15,18)(H,16,17)/b9-6-
InChIKeyMNJDOZNPTPIUMA-TWGQIWQCSA-N
XLogP0.12
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-yl]acetic acid?
The IUPAC name of 2-[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-yl]acetic acid (CID 67866803) is 2-[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-yl]acetic acid?
The canonical SMILES for 2-[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-yl]acetic acid is O=C(O)CC1NC(=O)/C(=C/c2ccccc2)NC1=O.
What is the InChIKey of 2-[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-yl]acetic acid?
The InChIKey is MNJDOZNPTPIUMA-TWGQIWQCSA-N. The full InChI is InChI=1S/C13H12N2O4/c16-11(17)7-10-13(19)14-9(12(18)15-10)6-8-4-2-1-3-5-8/h1-6,10H,7H2,(H,14,19)(H,15,18)(H,16,17)/b9-6-.
What are the key properties of 2-[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-yl]acetic acid?
2-[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-yl]acetic acid has a molecular weight of 260.25 g/mol, XLogP of 0.12, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-yl]acetic acid is sourced from PubChem (CID 67866803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).