7-(4-methylpiperazin-1-yl)-3H-1-benzofuran-2-one

C13H16N2O2 — CID 58146996

IUPAC7-(4-methylpiperazin-1-yl)-3H-1-benzofuran-2-one
SMILESCN1CCN(c2cccc3c2OC(=O)C3)CC1
InChIInChI=1S/C13H16N2O2/c1-14-5-7-15(8-6-14)11-4-2-3-10-9-12(16)17-13(10)11/h2-4H,5-9H2,1H3
InChIKeyHMKFKKQCRJGMBZ-UHFFFAOYSA-N
MW232.28 g/mol
LogP0.90
Rot. Bonds1

About 7-(4-methylpiperazin-1-yl)-3H-1-benzofuran-2-one

7-(4-methylpiperazin-1-yl)-3H-1-benzofuran-2-one (PubChem CID 58146996) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 7-(4-methylpiperazin-1-yl)-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name7-(4-methylpiperazin-1-yl)-3H-1-benzofuran-2-one
PubChem CID58146996
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name7-(4-methylpiperazin-1-yl)-3H-1-benzofuran-2-one
SMILESCN1CCN(c2cccc3c2OC(=O)C3)CC1
InChIInChI=1S/C13H16N2O2/c1-14-5-7-15(8-6-14)11-4-2-3-10-9-12(16)17-13(10)11/h2-4H,5-9H2,1H3
InChIKeyHMKFKKQCRJGMBZ-UHFFFAOYSA-N
XLogP0.90
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(4-methylpiperazin-1-yl)-3H-1-benzofuran-2-one?
The IUPAC name of 7-(4-methylpiperazin-1-yl)-3H-1-benzofuran-2-one (CID 58146996) is 7-(4-methylpiperazin-1-yl)-3H-1-benzofuran-2-one.
What is the SMILES notation for 7-(4-methylpiperazin-1-yl)-3H-1-benzofuran-2-one?
The canonical SMILES for 7-(4-methylpiperazin-1-yl)-3H-1-benzofuran-2-one is CN1CCN(c2cccc3c2OC(=O)C3)CC1.
What is the InChIKey of 7-(4-methylpiperazin-1-yl)-3H-1-benzofuran-2-one?
The InChIKey is HMKFKKQCRJGMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-14-5-7-15(8-6-14)11-4-2-3-10-9-12(16)17-13(10)11/h2-4H,5-9H2,1H3.
What are the key properties of 7-(4-methylpiperazin-1-yl)-3H-1-benzofuran-2-one?
7-(4-methylpiperazin-1-yl)-3H-1-benzofuran-2-one has a molecular weight of 232.28 g/mol, XLogP of 0.90, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylpiperazin-1-yl)-3H-1-benzofuran-2-one is sourced from PubChem (CID 58146996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).