2-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;dihydrochloride

C13H18Cl2N2O3 — CID 141435745

IUPAC2-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;dihydrochloride
SMILESCl.Cl.O=C1c2cccc(CN3CCNCC3)c2OC1O
InChIInChI=1S/C13H16N2O3.2ClH/c16-11-10-3-1-2-9(12(10)18-13(11)17)8-15-6-4-14-5-7-15;;/h1-3,13-14,17H,4-8H2;2*1H
InChIKeyYZWAINZGNWTKBX-UHFFFAOYSA-N
MW321.20 g/mol
LogP0.83
Rot. Bonds2

About 2-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;dihydrochloride

2-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;dihydrochloride (PubChem CID 141435745) has the molecular formula C13H18Cl2N2O3 and a molecular weight of 321.20 g/mol. Its IUPAC name is 2-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;dihydrochloride.

Molecular Properties

Compound Name2-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;dihydrochloride
PubChem CID141435745
Molecular FormulaC13H18Cl2N2O3
Molecular Weight321.20 g/mol
Exact Mass320.07
IUPAC Name2-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;dihydrochloride
SMILESCl.Cl.O=C1c2cccc(CN3CCNCC3)c2OC1O
InChIInChI=1S/C13H16N2O3.2ClH/c16-11-10-3-1-2-9(12(10)18-13(11)17)8-15-6-4-14-5-7-15;;/h1-3,13-14,17H,4-8H2;2*1H
InChIKeyYZWAINZGNWTKBX-UHFFFAOYSA-N
XLogP0.83
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.20
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;dihydrochloride?
The IUPAC name of 2-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;dihydrochloride (CID 141435745) is 2-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;dihydrochloride.
What is the SMILES notation for 2-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;dihydrochloride?
The canonical SMILES for 2-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;dihydrochloride is Cl.Cl.O=C1c2cccc(CN3CCNCC3)c2OC1O.
What is the InChIKey of 2-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;dihydrochloride?
The InChIKey is YZWAINZGNWTKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3.2ClH/c16-11-10-3-1-2-9(12(10)18-13(11)17)8-15-6-4-14-5-7-15;;/h1-3,13-14,17H,4-8H2;2*1H.
What are the key properties of 2-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;dihydrochloride?
2-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;dihydrochloride has a molecular weight of 321.20 g/mol, XLogP of 0.83, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;dihydrochloride is sourced from PubChem (CID 141435745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).