4-nitro-7-piperazin-1-yl-2,1,3-benzoxadiazole

C10H11N5O3 — CID 10586684

IUPAC4-nitro-7-piperazin-1-yl-2,1,3-benzoxadiazole
SMILESO=[N+]([O-])c1ccc(N2CCNCC2)c2nonc12
InChIInChI=1S/C10H11N5O3/c16-15(17)8-2-1-7(9-10(8)13-18-12-9)14-5-3-11-4-6-14/h1-2,11H,3-6H2
InChIKeyMVLWYDGJBGPXOL-UHFFFAOYSA-N
MW249.23 g/mol
LogP0.54
Rot. Bonds2

About 4-nitro-7-piperazin-1-yl-2,1,3-benzoxadiazole

4-nitro-7-piperazin-1-yl-2,1,3-benzoxadiazole (PubChem CID 10586684) has the molecular formula C10H11N5O3 and a molecular weight of 249.23 g/mol. Its IUPAC name is 4-nitro-7-piperazin-1-yl-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name4-nitro-7-piperazin-1-yl-2,1,3-benzoxadiazole
PubChem CID10586684
Molecular FormulaC10H11N5O3
Molecular Weight249.23 g/mol
Exact Mass249.09
IUPAC Name4-nitro-7-piperazin-1-yl-2,1,3-benzoxadiazole
SMILESO=[N+]([O-])c1ccc(N2CCNCC2)c2nonc12
InChIInChI=1S/C10H11N5O3/c16-15(17)8-2-1-7(9-10(8)13-18-12-9)14-5-3-11-4-6-14/h1-2,11H,3-6H2
InChIKeyMVLWYDGJBGPXOL-UHFFFAOYSA-N
XLogP0.54
TPSA97.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-7-piperazin-1-yl-2,1,3-benzoxadiazole?
The IUPAC name of 4-nitro-7-piperazin-1-yl-2,1,3-benzoxadiazole (CID 10586684) is 4-nitro-7-piperazin-1-yl-2,1,3-benzoxadiazole.
What is the SMILES notation for 4-nitro-7-piperazin-1-yl-2,1,3-benzoxadiazole?
The canonical SMILES for 4-nitro-7-piperazin-1-yl-2,1,3-benzoxadiazole is O=[N+]([O-])c1ccc(N2CCNCC2)c2nonc12.
What is the InChIKey of 4-nitro-7-piperazin-1-yl-2,1,3-benzoxadiazole?
The InChIKey is MVLWYDGJBGPXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O3/c16-15(17)8-2-1-7(9-10(8)13-18-12-9)14-5-3-11-4-6-14/h1-2,11H,3-6H2.
What are the key properties of 4-nitro-7-piperazin-1-yl-2,1,3-benzoxadiazole?
4-nitro-7-piperazin-1-yl-2,1,3-benzoxadiazole has a molecular weight of 249.23 g/mol, XLogP of 0.54, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-7-piperazin-1-yl-2,1,3-benzoxadiazole is sourced from PubChem (CID 10586684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).