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

C13H17ClN2O2 — CID 123211204

IUPAC7-(4-methylpiperazin-1-yl)-3H-1-benzofuran-2-one;hydrochloride
SMILESCN1CCN(c2cccc3c2OC(=O)C3)CC1.Cl
InChIInChI=1S/C13H16N2O2.ClH/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;1H
InChIKeyGWFOUPJMLQRZSB-UHFFFAOYSA-N
MW268.74 g/mol
LogP1.32
Rot. Bonds1

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

7-(4-methylpiperazin-1-yl)-3H-1-benzofuran-2-one;hydrochloride (PubChem CID 123211204) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is 7-(4-methylpiperazin-1-yl)-3H-1-benzofuran-2-one;hydrochloride.

Molecular Properties

Compound Name7-(4-methylpiperazin-1-yl)-3H-1-benzofuran-2-one;hydrochloride
PubChem CID123211204
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Name7-(4-methylpiperazin-1-yl)-3H-1-benzofuran-2-one;hydrochloride
SMILESCN1CCN(c2cccc3c2OC(=O)C3)CC1.Cl
InChIInChI=1S/C13H16N2O2.ClH/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;1H
InChIKeyGWFOUPJMLQRZSB-UHFFFAOYSA-N
XLogP1.32
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 51.32
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;hydrochloride?
The IUPAC name of 7-(4-methylpiperazin-1-yl)-3H-1-benzofuran-2-one;hydrochloride (CID 123211204) is 7-(4-methylpiperazin-1-yl)-3H-1-benzofuran-2-one;hydrochloride.
What is the SMILES notation for 7-(4-methylpiperazin-1-yl)-3H-1-benzofuran-2-one;hydrochloride?
The canonical SMILES for 7-(4-methylpiperazin-1-yl)-3H-1-benzofuran-2-one;hydrochloride is CN1CCN(c2cccc3c2OC(=O)C3)CC1.Cl.
What is the InChIKey of 7-(4-methylpiperazin-1-yl)-3H-1-benzofuran-2-one;hydrochloride?
The InChIKey is GWFOUPJMLQRZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2.ClH/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;1H.
What are the key properties of 7-(4-methylpiperazin-1-yl)-3H-1-benzofuran-2-one;hydrochloride?
7-(4-methylpiperazin-1-yl)-3H-1-benzofuran-2-one;hydrochloride has a molecular weight of 268.74 g/mol, XLogP of 1.32, 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;hydrochloride is sourced from PubChem (CID 123211204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).