3-[4-(4-amino-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonyl)piperazin-1-yl]propanenitrile

C10H14N6O3 — CID 4916546

IUPAC3-[4-(4-amino-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonyl)piperazin-1-yl]propanenitrile
SMILESN#CCCN1CCN(C(=O)c2c(N)no[n+]2[O-])CC1
InChIInChI=1S/C10H14N6O3/c11-2-1-3-14-4-6-15(7-5-14)10(17)8-9(12)13-19-16(8)18/h1,3-7H2,(H2,12,13)
InChIKeyBCXMGIBSWTWNPP-UHFFFAOYSA-N
MW266.26 g/mol
LogP-1.44
Rot. Bonds3

About 3-[4-(4-amino-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonyl)piperazin-1-yl]propanenitrile

3-[4-(4-amino-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonyl)piperazin-1-yl]propanenitrile (PubChem CID 4916546) has the molecular formula C10H14N6O3 and a molecular weight of 266.26 g/mol. Its IUPAC name is 3-[4-(4-amino-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonyl)piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-(4-amino-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonyl)piperazin-1-yl]propanenitrile
PubChem CID4916546
Molecular FormulaC10H14N6O3
Molecular Weight266.26 g/mol
Exact Mass266.11
IUPAC Name3-[4-(4-amino-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonyl)piperazin-1-yl]propanenitrile
SMILESN#CCCN1CCN(C(=O)c2c(N)no[n+]2[O-])CC1
InChIInChI=1S/C10H14N6O3/c11-2-1-3-14-4-6-15(7-5-14)10(17)8-9(12)13-19-16(8)18/h1,3-7H2,(H2,12,13)
InChIKeyBCXMGIBSWTWNPP-UHFFFAOYSA-N
XLogP-1.44
TPSA126.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 5-1.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-amino-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonyl)piperazin-1-yl]propanenitrile?
The IUPAC name of 3-[4-(4-amino-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonyl)piperazin-1-yl]propanenitrile (CID 4916546) is 3-[4-(4-amino-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonyl)piperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-(4-amino-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonyl)piperazin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-(4-amino-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonyl)piperazin-1-yl]propanenitrile is N#CCCN1CCN(C(=O)c2c(N)no[n+]2[O-])CC1.
What is the InChIKey of 3-[4-(4-amino-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonyl)piperazin-1-yl]propanenitrile?
The InChIKey is BCXMGIBSWTWNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N6O3/c11-2-1-3-14-4-6-15(7-5-14)10(17)8-9(12)13-19-16(8)18/h1,3-7H2,(H2,12,13).
What are the key properties of 3-[4-(4-amino-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonyl)piperazin-1-yl]propanenitrile?
3-[4-(4-amino-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonyl)piperazin-1-yl]propanenitrile has a molecular weight of 266.26 g/mol, XLogP of -1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-amino-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonyl)piperazin-1-yl]propanenitrile is sourced from PubChem (CID 4916546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).