2,1,3-benzoxadiazol-5-yl(piperidin-1-yl)methanone

C12H13N3O2 — CID 4118151

IUPAC2,1,3-benzoxadiazol-5-yl(piperidin-1-yl)methanone
SMILESO=C(c1ccc2nonc2c1)N1CCCCC1
InChIInChI=1S/C12H13N3O2/c16-12(15-6-2-1-3-7-15)9-4-5-10-11(8-9)14-17-13-10/h4-5,8H,1-3,6-7H2
InChIKeyXFVRBYKKGGDPAJ-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.85
Rot. Bonds1

About 2,1,3-benzoxadiazol-5-yl(piperidin-1-yl)methanone

2,1,3-benzoxadiazol-5-yl(piperidin-1-yl)methanone (PubChem CID 4118151) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 2,1,3-benzoxadiazol-5-yl(piperidin-1-yl)methanone.

Molecular Properties

Compound Name2,1,3-benzoxadiazol-5-yl(piperidin-1-yl)methanone
PubChem CID4118151
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name2,1,3-benzoxadiazol-5-yl(piperidin-1-yl)methanone
SMILESO=C(c1ccc2nonc2c1)N1CCCCC1
InChIInChI=1S/C12H13N3O2/c16-12(15-6-2-1-3-7-15)9-4-5-10-11(8-9)14-17-13-10/h4-5,8H,1-3,6-7H2
InChIKeyXFVRBYKKGGDPAJ-UHFFFAOYSA-N
XLogP1.85
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,1,3-benzoxadiazol-5-yl(piperidin-1-yl)methanone?
The IUPAC name of 2,1,3-benzoxadiazol-5-yl(piperidin-1-yl)methanone (CID 4118151) is 2,1,3-benzoxadiazol-5-yl(piperidin-1-yl)methanone.
What is the SMILES notation for 2,1,3-benzoxadiazol-5-yl(piperidin-1-yl)methanone?
The canonical SMILES for 2,1,3-benzoxadiazol-5-yl(piperidin-1-yl)methanone is O=C(c1ccc2nonc2c1)N1CCCCC1.
What is the InChIKey of 2,1,3-benzoxadiazol-5-yl(piperidin-1-yl)methanone?
The InChIKey is XFVRBYKKGGDPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c16-12(15-6-2-1-3-7-15)9-4-5-10-11(8-9)14-17-13-10/h4-5,8H,1-3,6-7H2.
What are the key properties of 2,1,3-benzoxadiazol-5-yl(piperidin-1-yl)methanone?
2,1,3-benzoxadiazol-5-yl(piperidin-1-yl)methanone has a molecular weight of 231.25 g/mol, XLogP of 1.85, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,1,3-benzoxadiazol-5-yl(piperidin-1-yl)methanone is sourced from PubChem (CID 4118151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).