5-[1-(2-nitro-3-pyridinyl)piperidin-4-yl]-1,2-oxazol-3-one

C13H14N4O4 — CID 154772978

IUPAC5-[1-(2-nitro-3-pyridinyl)piperidin-4-yl]-1,2-oxazol-3-one
SMILESO=c1cc(C2CCN(c3cccnc3[N+](=O)[O-])CC2)o[nH]1
InChIInChI=1S/C13H14N4O4/c18-12-8-11(21-15-12)9-3-6-16(7-4-9)10-2-1-5-14-13(10)17(19)20/h1-2,5,8-9H,3-4,6-7H2,(H,15,18)
InChIKeyKORYPKNGKBEURU-UHFFFAOYSA-N
MW290.28 g/mol
LogP1.66
Rot. Bonds3

About 5-[1-(2-nitro-3-pyridinyl)piperidin-4-yl]-1,2-oxazol-3-one

5-[1-(2-nitro-3-pyridinyl)piperidin-4-yl]-1,2-oxazol-3-one (PubChem CID 154772978) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is 5-[1-(2-nitro-3-pyridinyl)piperidin-4-yl]-1,2-oxazol-3-one.

Molecular Properties

Compound Name5-[1-(2-nitro-3-pyridinyl)piperidin-4-yl]-1,2-oxazol-3-one
PubChem CID154772978
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Name5-[1-(2-nitro-3-pyridinyl)piperidin-4-yl]-1,2-oxazol-3-one
SMILESO=c1cc(C2CCN(c3cccnc3[N+](=O)[O-])CC2)o[nH]1
InChIInChI=1S/C13H14N4O4/c18-12-8-11(21-15-12)9-3-6-16(7-4-9)10-2-1-5-14-13(10)17(19)20/h1-2,5,8-9H,3-4,6-7H2,(H,15,18)
InChIKeyKORYPKNGKBEURU-UHFFFAOYSA-N
XLogP1.66
TPSA105.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.66
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 5-[1-(2-nitro-3-pyridinyl)piperidin-4-yl]-1,2-oxazol-3-one?
The IUPAC name of 5-[1-(2-nitro-3-pyridinyl)piperidin-4-yl]-1,2-oxazol-3-one (CID 154772978) is 5-[1-(2-nitro-3-pyridinyl)piperidin-4-yl]-1,2-oxazol-3-one.
What is the SMILES notation for 5-[1-(2-nitro-3-pyridinyl)piperidin-4-yl]-1,2-oxazol-3-one?
The canonical SMILES for 5-[1-(2-nitro-3-pyridinyl)piperidin-4-yl]-1,2-oxazol-3-one is O=c1cc(C2CCN(c3cccnc3[N+](=O)[O-])CC2)o[nH]1.
What is the InChIKey of 5-[1-(2-nitro-3-pyridinyl)piperidin-4-yl]-1,2-oxazol-3-one?
The InChIKey is KORYPKNGKBEURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c18-12-8-11(21-15-12)9-3-6-16(7-4-9)10-2-1-5-14-13(10)17(19)20/h1-2,5,8-9H,3-4,6-7H2,(H,15,18).
What are the key properties of 5-[1-(2-nitro-3-pyridinyl)piperidin-4-yl]-1,2-oxazol-3-one?
5-[1-(2-nitro-3-pyridinyl)piperidin-4-yl]-1,2-oxazol-3-one has a molecular weight of 290.28 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-nitro-3-pyridinyl)piperidin-4-yl]-1,2-oxazol-3-one is sourced from PubChem (CID 154772978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).