6-(2-methylpiperazin-2-yl)-3H-1,3-benzoxazol-2-one

C12H15N3O2 — CID 116856333

IUPAC6-(2-methylpiperazin-2-yl)-3H-1,3-benzoxazol-2-one
SMILESCC1(c2ccc3[nH]c(=O)oc3c2)CNCCN1
InChIInChI=1S/C12H15N3O2/c1-12(7-13-4-5-14-12)8-2-3-9-10(6-8)17-11(16)15-9/h2-3,6,13-14H,4-5,7H2,1H3,(H,15,16)
InChIKeyLSVHABVYAHYUNS-UHFFFAOYSA-N
MW233.27 g/mol
LogP0.53
Rot. Bonds1

About 6-(2-methylpiperazin-2-yl)-3H-1,3-benzoxazol-2-one

6-(2-methylpiperazin-2-yl)-3H-1,3-benzoxazol-2-one (PubChem CID 116856333) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 6-(2-methylpiperazin-2-yl)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(2-methylpiperazin-2-yl)-3H-1,3-benzoxazol-2-one
PubChem CID116856333
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name6-(2-methylpiperazin-2-yl)-3H-1,3-benzoxazol-2-one
SMILESCC1(c2ccc3[nH]c(=O)oc3c2)CNCCN1
InChIInChI=1S/C12H15N3O2/c1-12(7-13-4-5-14-12)8-2-3-9-10(6-8)17-11(16)15-9/h2-3,6,13-14H,4-5,7H2,1H3,(H,15,16)
InChIKeyLSVHABVYAHYUNS-UHFFFAOYSA-N
XLogP0.53
TPSA70.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpiperazine
CID 116856338
6-methylsulfanyl-3H-1,3-benzoxazol-2-one
CID 130992219
6-[3-(trifluoromethyl)diazirin-3-yl]-3H-1,3-benzoxazol-2-one
CID 10633971
6-cyclohexyl-3H-1,3-benzoxazol-2-one;6-(2,2-dimethylpiperidin-4-yl)-3H-1,3-benzoxazol-2-one;6-piperidin-4-yl-3H-1,3-benzoxazol-2-one
CID 167604730
3,7-dihydro-[1,3]oxazolo[5,4-f][1,3]benzoxazole-2,6-dione
CID 102579895
6-[methyl(2-pyrrolidin-3-ylethyl)amino]-3H-1,3-benzoxazol-2-one
CID 115210689
6-(1-methylsulfanylethyl)-3H-1,3-benzoxazol-2-one
CID 126621176
6-(4,4-dimethylpentanoyl)-3H-1,3-benzoxazol-2-one
CID 114212569
6-[chloro-(2,2-dimethylcyclohexyl)methyl]-3H-1,3-benzoxazol-2-one
CID 107182046
6-(2,7-diazaspiro[3.5]nonan-3-ylsulfonyl)-3H-1,3-benzoxazol-2-one
CID 154961104
6-[bromo-(4-methylsulfanylphenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 79206387
5-[1-(hydroxymethyl)-2,2-dimethylcyclopropyl]-3H-1,3-benzoxazol-2-one
CID 116842709

Frequently Asked Questions

What is the IUPAC name of 6-(2-methylpiperazin-2-yl)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-(2-methylpiperazin-2-yl)-3H-1,3-benzoxazol-2-one (CID 116856333) is 6-(2-methylpiperazin-2-yl)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(2-methylpiperazin-2-yl)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(2-methylpiperazin-2-yl)-3H-1,3-benzoxazol-2-one is CC1(c2ccc3[nH]c(=O)oc3c2)CNCCN1.
What is the InChIKey of 6-(2-methylpiperazin-2-yl)-3H-1,3-benzoxazol-2-one?
The InChIKey is LSVHABVYAHYUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-12(7-13-4-5-14-12)8-2-3-9-10(6-8)17-11(16)15-9/h2-3,6,13-14H,4-5,7H2,1H3,(H,15,16).
What are the key properties of 6-(2-methylpiperazin-2-yl)-3H-1,3-benzoxazol-2-one?
6-(2-methylpiperazin-2-yl)-3H-1,3-benzoxazol-2-one has a molecular weight of 233.27 g/mol, XLogP of 0.53, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylpiperazin-2-yl)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 116856333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).