6-nitro-3-piperidin-4-yl-1,2-benzoxazole

C12H13N3O3 — CID 18365316

IUPAC6-nitro-3-piperidin-4-yl-1,2-benzoxazole
SMILESO=[N+]([O-])c1ccc2c(C3CCNCC3)noc2c1
InChIInChI=1S/C12H13N3O3/c16-15(17)9-1-2-10-11(7-9)18-14-12(10)8-3-5-13-6-4-8/h1-2,7-8,13H,3-6H2
InChIKeyRFNYQXMHGXUCLI-UHFFFAOYSA-N
MW247.25 g/mol
LogP2.20
Rot. Bonds2

About 6-nitro-3-piperidin-4-yl-1,2-benzoxazole

6-nitro-3-piperidin-4-yl-1,2-benzoxazole (PubChem CID 18365316) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 6-nitro-3-piperidin-4-yl-1,2-benzoxazole.

Molecular Properties

Compound Name6-nitro-3-piperidin-4-yl-1,2-benzoxazole
PubChem CID18365316
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name6-nitro-3-piperidin-4-yl-1,2-benzoxazole
SMILESO=[N+]([O-])c1ccc2c(C3CCNCC3)noc2c1
InChIInChI=1S/C12H13N3O3/c16-15(17)9-1-2-10-11(7-9)18-14-12(10)8-3-5-13-6-4-8/h1-2,7-8,13H,3-6H2
InChIKeyRFNYQXMHGXUCLI-UHFFFAOYSA-N
XLogP2.20
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-3-piperidin-4-yl-1,2-benzoxazole?
The IUPAC name of 6-nitro-3-piperidin-4-yl-1,2-benzoxazole (CID 18365316) is 6-nitro-3-piperidin-4-yl-1,2-benzoxazole.
What is the SMILES notation for 6-nitro-3-piperidin-4-yl-1,2-benzoxazole?
The canonical SMILES for 6-nitro-3-piperidin-4-yl-1,2-benzoxazole is O=[N+]([O-])c1ccc2c(C3CCNCC3)noc2c1.
What is the InChIKey of 6-nitro-3-piperidin-4-yl-1,2-benzoxazole?
The InChIKey is RFNYQXMHGXUCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c16-15(17)9-1-2-10-11(7-9)18-14-12(10)8-3-5-13-6-4-8/h1-2,7-8,13H,3-6H2.
What are the key properties of 6-nitro-3-piperidin-4-yl-1,2-benzoxazole?
6-nitro-3-piperidin-4-yl-1,2-benzoxazole has a molecular weight of 247.25 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-3-piperidin-4-yl-1,2-benzoxazole is sourced from PubChem (CID 18365316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).