(E)-4-(4-formylpiperazin-1-yl)-4-oxobut-2-enoic acid

C9H12N2O4 — CID 6087836

IUPAC(E)-4-(4-formylpiperazin-1-yl)-4-oxobut-2-enoic acid
SMILESO=CN1CCN(C(=O)/C=C/C(=O)O)CC1
InChIInChI=1S/C9H12N2O4/c12-7-10-3-5-11(6-4-10)8(13)1-2-9(14)15/h1-2,7H,3-6H2,(H,14,15)/b2-1+
InChIKeyDKNWGBJATURZNA-OWOJBTEDSA-N
MW212.21 g/mol
LogP-1.07
Rot. Bonds3

About (E)-4-(4-formylpiperazin-1-yl)-4-oxobut-2-enoic acid

(E)-4-(4-formylpiperazin-1-yl)-4-oxobut-2-enoic acid (PubChem CID 6087836) has the molecular formula C9H12N2O4 and a molecular weight of 212.21 g/mol. Its IUPAC name is (E)-4-(4-formylpiperazin-1-yl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(4-formylpiperazin-1-yl)-4-oxobut-2-enoic acid
PubChem CID6087836
Molecular FormulaC9H12N2O4
Molecular Weight212.21 g/mol
Exact Mass212.08
IUPAC Name(E)-4-(4-formylpiperazin-1-yl)-4-oxobut-2-enoic acid
SMILESO=CN1CCN(C(=O)/C=C/C(=O)O)CC1
InChIInChI=1S/C9H12N2O4/c12-7-10-3-5-11(6-4-10)8(13)1-2-9(14)15/h1-2,7H,3-6H2,(H,14,15)/b2-1+
InChIKeyDKNWGBJATURZNA-OWOJBTEDSA-N
XLogP-1.07
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 5-1.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-formylpiperazin-1-yl)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(4-formylpiperazin-1-yl)-4-oxobut-2-enoic acid (CID 6087836) is (E)-4-(4-formylpiperazin-1-yl)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(4-formylpiperazin-1-yl)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(4-formylpiperazin-1-yl)-4-oxobut-2-enoic acid is O=CN1CCN(C(=O)/C=C/C(=O)O)CC1.
What is the InChIKey of (E)-4-(4-formylpiperazin-1-yl)-4-oxobut-2-enoic acid?
The InChIKey is DKNWGBJATURZNA-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H12N2O4/c12-7-10-3-5-11(6-4-10)8(13)1-2-9(14)15/h1-2,7H,3-6H2,(H,14,15)/b2-1+.
What are the key properties of (E)-4-(4-formylpiperazin-1-yl)-4-oxobut-2-enoic acid?
(E)-4-(4-formylpiperazin-1-yl)-4-oxobut-2-enoic acid has a molecular weight of 212.21 g/mol, XLogP of -1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-formylpiperazin-1-yl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 6087836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).