4-nitro-1-oxido-5-piperidin-1-yl-2,1,3-benzoxadiazol-1-ium

C11H12N4O4 — CID 56695868

IUPAC4-nitro-1-oxido-5-piperidin-1-yl-2,1,3-benzoxadiazol-1-ium
SMILESO=[N+]([O-])c1c(N2CCCCC2)ccc2c1no[n+]2[O-]
InChIInChI=1S/C11H12N4O4/c16-14(17)11-9(13-6-2-1-3-7-13)5-4-8-10(11)12-19-15(8)18/h4-5H,1-3,6-7H2
InChIKeyUMSGUZRVBUYPGD-UHFFFAOYSA-N
MW264.24 g/mol
LogP1.36
Rot. Bonds2

About 4-nitro-1-oxido-5-piperidin-1-yl-2,1,3-benzoxadiazol-1-ium

4-nitro-1-oxido-5-piperidin-1-yl-2,1,3-benzoxadiazol-1-ium (PubChem CID 56695868) has the molecular formula C11H12N4O4 and a molecular weight of 264.24 g/mol. Its IUPAC name is 4-nitro-1-oxido-5-piperidin-1-yl-2,1,3-benzoxadiazol-1-ium.

Molecular Properties

Compound Name4-nitro-1-oxido-5-piperidin-1-yl-2,1,3-benzoxadiazol-1-ium
PubChem CID56695868
Molecular FormulaC11H12N4O4
Molecular Weight264.24 g/mol
Exact Mass264.09
IUPAC Name4-nitro-1-oxido-5-piperidin-1-yl-2,1,3-benzoxadiazol-1-ium
SMILESO=[N+]([O-])c1c(N2CCCCC2)ccc2c1no[n+]2[O-]
InChIInChI=1S/C11H12N4O4/c16-14(17)11-9(13-6-2-1-3-7-13)5-4-8-10(11)12-19-15(8)18/h4-5H,1-3,6-7H2
InChIKeyUMSGUZRVBUYPGD-UHFFFAOYSA-N
XLogP1.36
TPSA99.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-nitro-1-oxido-5-piperidin-1-yl-2,1,3-benzoxadiazol-1-ium?
The IUPAC name of 4-nitro-1-oxido-5-piperidin-1-yl-2,1,3-benzoxadiazol-1-ium (CID 56695868) is 4-nitro-1-oxido-5-piperidin-1-yl-2,1,3-benzoxadiazol-1-ium.
What is the SMILES notation for 4-nitro-1-oxido-5-piperidin-1-yl-2,1,3-benzoxadiazol-1-ium?
The canonical SMILES for 4-nitro-1-oxido-5-piperidin-1-yl-2,1,3-benzoxadiazol-1-ium is O=[N+]([O-])c1c(N2CCCCC2)ccc2c1no[n+]2[O-].
What is the InChIKey of 4-nitro-1-oxido-5-piperidin-1-yl-2,1,3-benzoxadiazol-1-ium?
The InChIKey is UMSGUZRVBUYPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O4/c16-14(17)11-9(13-6-2-1-3-7-13)5-4-8-10(11)12-19-15(8)18/h4-5H,1-3,6-7H2.
What are the key properties of 4-nitro-1-oxido-5-piperidin-1-yl-2,1,3-benzoxadiazol-1-ium?
4-nitro-1-oxido-5-piperidin-1-yl-2,1,3-benzoxadiazol-1-ium has a molecular weight of 264.24 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1-oxido-5-piperidin-1-yl-2,1,3-benzoxadiazol-1-ium is sourced from PubChem (CID 56695868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).