6-nitro-2-piperazin-1-yl-1,3-benzoxazole

C11H12N4O3 — CID 79883049

IUPAC6-nitro-2-piperazin-1-yl-1,3-benzoxazole
SMILESO=[N+]([O-])c1ccc2nc(N3CCNCC3)oc2c1
InChIInChI=1S/C11H12N4O3/c16-15(17)8-1-2-9-10(7-8)18-11(13-9)14-5-3-12-4-6-14/h1-2,7,12H,3-6H2
InChIKeyJRRFXXGGUHCXAL-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.15
Rot. Bonds2

About 6-nitro-2-piperazin-1-yl-1,3-benzoxazole

6-nitro-2-piperazin-1-yl-1,3-benzoxazole (PubChem CID 79883049) has the molecular formula C11H12N4O3 and a molecular weight of 248.24 g/mol. Its IUPAC name is 6-nitro-2-piperazin-1-yl-1,3-benzoxazole.

Molecular Properties

Compound Name6-nitro-2-piperazin-1-yl-1,3-benzoxazole
PubChem CID79883049
Molecular FormulaC11H12N4O3
Molecular Weight248.24 g/mol
Exact Mass248.09
IUPAC Name6-nitro-2-piperazin-1-yl-1,3-benzoxazole
SMILESO=[N+]([O-])c1ccc2nc(N3CCNCC3)oc2c1
InChIInChI=1S/C11H12N4O3/c16-15(17)8-1-2-9-10(7-8)18-11(13-9)14-5-3-12-4-6-14/h1-2,7,12H,3-6H2
InChIKeyJRRFXXGGUHCXAL-UHFFFAOYSA-N
XLogP1.15
TPSA84.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 6-nitro-2-piperazin-1-yl-1,3-benzoxazole?
The IUPAC name of 6-nitro-2-piperazin-1-yl-1,3-benzoxazole (CID 79883049) is 6-nitro-2-piperazin-1-yl-1,3-benzoxazole.
What is the SMILES notation for 6-nitro-2-piperazin-1-yl-1,3-benzoxazole?
The canonical SMILES for 6-nitro-2-piperazin-1-yl-1,3-benzoxazole is O=[N+]([O-])c1ccc2nc(N3CCNCC3)oc2c1.
What is the InChIKey of 6-nitro-2-piperazin-1-yl-1,3-benzoxazole?
The InChIKey is JRRFXXGGUHCXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3/c16-15(17)8-1-2-9-10(7-8)18-11(13-9)14-5-3-12-4-6-14/h1-2,7,12H,3-6H2.
What are the key properties of 6-nitro-2-piperazin-1-yl-1,3-benzoxazole?
6-nitro-2-piperazin-1-yl-1,3-benzoxazole has a molecular weight of 248.24 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2-piperazin-1-yl-1,3-benzoxazole is sourced from PubChem (CID 79883049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).