5-chloro-7-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-one

C14H17ClN2O2 — CID 71278791

IUPAC5-chloro-7-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-one
SMILESCN1CCN(Cc2cc(Cl)cc3c2OCC3=O)CC1
InChIInChI=1S/C14H17ClN2O2/c1-16-2-4-17(5-3-16)8-10-6-11(15)7-12-13(18)9-19-14(10)12/h6-7H,2-5,8-9H2,1H3
InChIKeyCAQMXCTVVHCOOJ-UHFFFAOYSA-N
MW280.75 g/mol
LogP1.66
Rot. Bonds2

About 5-chloro-7-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-one

5-chloro-7-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-one (PubChem CID 71278791) has the molecular formula C14H17ClN2O2 and a molecular weight of 280.75 g/mol. Its IUPAC name is 5-chloro-7-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-one.

Molecular Properties

Compound Name5-chloro-7-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-one
PubChem CID71278791
Molecular FormulaC14H17ClN2O2
Molecular Weight280.75 g/mol
Exact Mass280.10
IUPAC Name5-chloro-7-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-one
SMILESCN1CCN(Cc2cc(Cl)cc3c2OCC3=O)CC1
InChIInChI=1S/C14H17ClN2O2/c1-16-2-4-17(5-3-16)8-10-6-11(15)7-12-13(18)9-19-14(10)12/h6-7H,2-5,8-9H2,1H3
InChIKeyCAQMXCTVVHCOOJ-UHFFFAOYSA-N
XLogP1.66
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.75
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-one?
The IUPAC name of 5-chloro-7-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-one (CID 71278791) is 5-chloro-7-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-one.
What is the SMILES notation for 5-chloro-7-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-one?
The canonical SMILES for 5-chloro-7-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-one is CN1CCN(Cc2cc(Cl)cc3c2OCC3=O)CC1.
What is the InChIKey of 5-chloro-7-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-one?
The InChIKey is CAQMXCTVVHCOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2/c1-16-2-4-17(5-3-16)8-10-6-11(15)7-12-13(18)9-19-14(10)12/h6-7H,2-5,8-9H2,1H3.
What are the key properties of 5-chloro-7-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-one?
5-chloro-7-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-one has a molecular weight of 280.75 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-one is sourced from PubChem (CID 71278791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).