7-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-3H-1,3-benzoxazol-2-one

C12H15N3O3 — CID 15950607

IUPAC7-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-3H-1,3-benzoxazol-2-one
SMILESC[N+]1([O-])CCN(c2cccc3[nH]c(=O)oc23)CC1
InChIInChI=1S/C12H15N3O3/c1-15(17)7-5-14(6-8-15)10-4-2-3-9-11(10)18-12(16)13-9/h2-4H,5-8H2,1H3,(H,13,16)
InChIKeyFDNXYWVJFKZRSC-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.89
Rot. Bonds1

About 7-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-3H-1,3-benzoxazol-2-one

7-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-3H-1,3-benzoxazol-2-one (PubChem CID 15950607) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 7-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name7-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-3H-1,3-benzoxazol-2-one
PubChem CID15950607
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name7-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-3H-1,3-benzoxazol-2-one
SMILESC[N+]1([O-])CCN(c2cccc3[nH]c(=O)oc23)CC1
InChIInChI=1S/C12H15N3O3/c1-15(17)7-5-14(6-8-15)10-4-2-3-9-11(10)18-12(16)13-9/h2-4H,5-8H2,1H3,(H,13,16)
InChIKeyFDNXYWVJFKZRSC-UHFFFAOYSA-N
XLogP0.89
TPSA72.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 7-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-3H-1,3-benzoxazol-2-one (CID 15950607) is 7-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 7-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 7-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-3H-1,3-benzoxazol-2-one is C[N+]1([O-])CCN(c2cccc3[nH]c(=O)oc23)CC1.
What is the InChIKey of 7-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-3H-1,3-benzoxazol-2-one?
The InChIKey is FDNXYWVJFKZRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-15(17)7-5-14(6-8-15)10-4-2-3-9-11(10)18-12(16)13-9/h2-4H,5-8H2,1H3,(H,13,16).
What are the key properties of 7-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-3H-1,3-benzoxazol-2-one?
7-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-3H-1,3-benzoxazol-2-one has a molecular weight of 249.27 g/mol, XLogP of 0.89, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 15950607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).