1-(5-methylfuran-2-yl)-4-prop-2-enoylpiperazin-2-one

C12H14N2O3 — CID 126817009

IUPAC1-(5-methylfuran-2-yl)-4-prop-2-enoylpiperazin-2-one
SMILESC=CC(=O)N1CCN(c2ccc(C)o2)C(=O)C1
InChIInChI=1S/C12H14N2O3/c1-3-10(15)13-6-7-14(11(16)8-13)12-5-4-9(2)17-12/h3-5H,1,6-8H2,2H3
InChIKeyKYXPDOMFYBFXKO-UHFFFAOYSA-N
MW234.25 g/mol
LogP0.95
Rot. Bonds2

About 1-(5-methylfuran-2-yl)-4-prop-2-enoylpiperazin-2-one

1-(5-methylfuran-2-yl)-4-prop-2-enoylpiperazin-2-one (PubChem CID 126817009) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 1-(5-methylfuran-2-yl)-4-prop-2-enoylpiperazin-2-one.

Molecular Properties

Compound Name1-(5-methylfuran-2-yl)-4-prop-2-enoylpiperazin-2-one
PubChem CID126817009
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name1-(5-methylfuran-2-yl)-4-prop-2-enoylpiperazin-2-one
SMILESC=CC(=O)N1CCN(c2ccc(C)o2)C(=O)C1
InChIInChI=1S/C12H14N2O3/c1-3-10(15)13-6-7-14(11(16)8-13)12-5-4-9(2)17-12/h3-5H,1,6-8H2,2H3
InChIKeyKYXPDOMFYBFXKO-UHFFFAOYSA-N
XLogP0.95
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.95
H-Bond Donors ≤ 50
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 1-(5-methylfuran-2-yl)-4-prop-2-enoylpiperazin-2-one?
The IUPAC name of 1-(5-methylfuran-2-yl)-4-prop-2-enoylpiperazin-2-one (CID 126817009) is 1-(5-methylfuran-2-yl)-4-prop-2-enoylpiperazin-2-one.
What is the SMILES notation for 1-(5-methylfuran-2-yl)-4-prop-2-enoylpiperazin-2-one?
The canonical SMILES for 1-(5-methylfuran-2-yl)-4-prop-2-enoylpiperazin-2-one is C=CC(=O)N1CCN(c2ccc(C)o2)C(=O)C1.
What is the InChIKey of 1-(5-methylfuran-2-yl)-4-prop-2-enoylpiperazin-2-one?
The InChIKey is KYXPDOMFYBFXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-3-10(15)13-6-7-14(11(16)8-13)12-5-4-9(2)17-12/h3-5H,1,6-8H2,2H3.
What are the key properties of 1-(5-methylfuran-2-yl)-4-prop-2-enoylpiperazin-2-one?
1-(5-methylfuran-2-yl)-4-prop-2-enoylpiperazin-2-one has a molecular weight of 234.25 g/mol, XLogP of 0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylfuran-2-yl)-4-prop-2-enoylpiperazin-2-one is sourced from PubChem (CID 126817009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).