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

C12H15N3O2 — CID 6918525

IUPAC7-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one
SMILESCN1CCN(c2cccc3[nH]c(=O)oc23)CC1
InChIInChI=1S/C12H15N3O2/c1-14-5-7-15(8-6-14)10-4-2-3-9-11(10)17-12(16)13-9/h2-4H,5-8H2,1H3,(H,13,16)
InChIKeyYVPUUUDAZYFFQT-UHFFFAOYSA-N
MW233.27 g/mol
LogP0.87
Rot. Bonds1

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

7-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one (PubChem CID 6918525) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 7-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name7-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one
PubChem CID6918525
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name7-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one
SMILESCN1CCN(c2cccc3[nH]c(=O)oc23)CC1
InChIInChI=1S/C12H15N3O2/c1-14-5-7-15(8-6-14)10-4-2-3-9-11(10)17-12(16)13-9/h2-4H,5-8H2,1H3,(H,13,16)
InChIKeyYVPUUUDAZYFFQT-UHFFFAOYSA-N
XLogP0.87
TPSA52.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 7-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one (CID 6918525) is 7-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 7-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 7-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one is CN1CCN(c2cccc3[nH]c(=O)oc23)CC1.
What is the InChIKey of 7-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one?
The InChIKey is YVPUUUDAZYFFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-14-5-7-15(8-6-14)10-4-2-3-9-11(10)17-12(16)13-9/h2-4H,5-8H2,1H3,(H,13,16).
What are the key properties of 7-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one?
7-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one has a molecular weight of 233.27 g/mol, XLogP of 0.87, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 6918525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).