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

C14H17ClN4O4 — CID 71144912

IUPAC3-[1-(5-chloro-3-nitro-2-pyridinyl)piperidin-4-yl]-1,3-oxazinan-2-one
SMILESO=C1OCCCN1C1CCN(c2ncc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H17ClN4O4/c15-10-8-12(19(21)22)13(16-9-10)17-5-2-11(3-6-17)18-4-1-7-23-14(18)20/h8-9,11H,1-7H2
InChIKeyVBOVEVLUFHCSEI-UHFFFAOYSA-N
MW340.77 g/mol
LogP2.45
Rot. Bonds3

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

3-[1-(5-chloro-3-nitro-2-pyridinyl)piperidin-4-yl]-1,3-oxazinan-2-one (PubChem CID 71144912) has the molecular formula C14H17ClN4O4 and a molecular weight of 340.77 g/mol. Its IUPAC name is 3-[1-(5-chloro-3-nitro-2-pyridinyl)piperidin-4-yl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-[1-(5-chloro-3-nitro-2-pyridinyl)piperidin-4-yl]-1,3-oxazinan-2-one
PubChem CID71144912
Molecular FormulaC14H17ClN4O4
Molecular Weight340.77 g/mol
Exact Mass340.09
IUPAC Name3-[1-(5-chloro-3-nitro-2-pyridinyl)piperidin-4-yl]-1,3-oxazinan-2-one
SMILESO=C1OCCCN1C1CCN(c2ncc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H17ClN4O4/c15-10-8-12(19(21)22)13(16-9-10)17-5-2-11(3-6-17)18-4-1-7-23-14(18)20/h8-9,11H,1-7H2
InChIKeyVBOVEVLUFHCSEI-UHFFFAOYSA-N
XLogP2.45
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.77
LogP ≤ 52.45
H-Bond Donors ≤ 50
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 3-[1-(5-chloro-3-nitro-2-pyridinyl)piperidin-4-yl]-1,3-oxazinan-2-one?
The IUPAC name of 3-[1-(5-chloro-3-nitro-2-pyridinyl)piperidin-4-yl]-1,3-oxazinan-2-one (CID 71144912) is 3-[1-(5-chloro-3-nitro-2-pyridinyl)piperidin-4-yl]-1,3-oxazinan-2-one.
What is the SMILES notation for 3-[1-(5-chloro-3-nitro-2-pyridinyl)piperidin-4-yl]-1,3-oxazinan-2-one?
The canonical SMILES for 3-[1-(5-chloro-3-nitro-2-pyridinyl)piperidin-4-yl]-1,3-oxazinan-2-one is O=C1OCCCN1C1CCN(c2ncc(Cl)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 3-[1-(5-chloro-3-nitro-2-pyridinyl)piperidin-4-yl]-1,3-oxazinan-2-one?
The InChIKey is VBOVEVLUFHCSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O4/c15-10-8-12(19(21)22)13(16-9-10)17-5-2-11(3-6-17)18-4-1-7-23-14(18)20/h8-9,11H,1-7H2.
What are the key properties of 3-[1-(5-chloro-3-nitro-2-pyridinyl)piperidin-4-yl]-1,3-oxazinan-2-one?
3-[1-(5-chloro-3-nitro-2-pyridinyl)piperidin-4-yl]-1,3-oxazinan-2-one has a molecular weight of 340.77 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-chloro-3-nitro-2-pyridinyl)piperidin-4-yl]-1,3-oxazinan-2-one is sourced from PubChem (CID 71144912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).