3-piperidin-4-yl-1,2-benzoxazin-2-ium 2-oxide

C13H15N2O2+ — CID 22914709

IUPAC3-piperidin-4-yl-1,2-benzoxazin-2-ium 2-oxide
SMILESO=[n+]1oc2ccccc2cc1C1CCNCC1
InChIInChI=1S/C13H15N2O2/c16-15-12(10-5-7-14-8-6-10)9-11-3-1-2-4-13(11)17-15/h1-4,9-10,14H,5-8H2/q+1
InChIKeyXTCDOETXRUXBFY-UHFFFAOYSA-N
MW231.28 g/mol
LogP1.81
Rot. Bonds1

About 3-piperidin-4-yl-1,2-benzoxazin-2-ium 2-oxide

3-piperidin-4-yl-1,2-benzoxazin-2-ium 2-oxide (PubChem CID 22914709) has the molecular formula C13H15N2O2+ and a molecular weight of 231.28 g/mol. Its IUPAC name is 3-piperidin-4-yl-1,2-benzoxazin-2-ium 2-oxide.

Molecular Properties

Compound Name3-piperidin-4-yl-1,2-benzoxazin-2-ium 2-oxide
PubChem CID22914709
Molecular FormulaC13H15N2O2+
Molecular Weight231.28 g/mol
Exact Mass231.11
IUPAC Name3-piperidin-4-yl-1,2-benzoxazin-2-ium 2-oxide
SMILESO=[n+]1oc2ccccc2cc1C1CCNCC1
InChIInChI=1S/C13H15N2O2/c16-15-12(10-5-7-14-8-6-10)9-11-3-1-2-4-13(11)17-15/h1-4,9-10,14H,5-8H2/q+1
InChIKeyXTCDOETXRUXBFY-UHFFFAOYSA-N
XLogP1.81
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-piperidin-4-yl-1,2-benzoxazin-2-ium 2-oxide?
The IUPAC name of 3-piperidin-4-yl-1,2-benzoxazin-2-ium 2-oxide (CID 22914709) is 3-piperidin-4-yl-1,2-benzoxazin-2-ium 2-oxide.
What is the SMILES notation for 3-piperidin-4-yl-1,2-benzoxazin-2-ium 2-oxide?
The canonical SMILES for 3-piperidin-4-yl-1,2-benzoxazin-2-ium 2-oxide is O=[n+]1oc2ccccc2cc1C1CCNCC1.
What is the InChIKey of 3-piperidin-4-yl-1,2-benzoxazin-2-ium 2-oxide?
The InChIKey is XTCDOETXRUXBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N2O2/c16-15-12(10-5-7-14-8-6-10)9-11-3-1-2-4-13(11)17-15/h1-4,9-10,14H,5-8H2/q+1.
What are the key properties of 3-piperidin-4-yl-1,2-benzoxazin-2-ium 2-oxide?
3-piperidin-4-yl-1,2-benzoxazin-2-ium 2-oxide has a molecular weight of 231.28 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperidin-4-yl-1,2-benzoxazin-2-ium 2-oxide is sourced from PubChem (CID 22914709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).