2-methyl-4-nitro-1-oxido-6-piperidin-1-ylpyridin-1-ium

C11H15N3O3 — CID 12504027

IUPAC2-methyl-4-nitro-1-oxido-6-piperidin-1-ylpyridin-1-ium
SMILESCc1cc([N+](=O)[O-])cc(N2CCCCC2)[n+]1[O-]
InChIInChI=1S/C11H15N3O3/c1-9-7-10(14(16)17)8-11(13(9)15)12-5-3-2-4-6-12/h7-8H,2-6H2,1H3
InChIKeyOMYRAZGTBVCSJD-UHFFFAOYSA-N
MW237.26 g/mol
LogP1.53
Rot. Bonds2

About 2-methyl-4-nitro-1-oxido-6-piperidin-1-ylpyridin-1-ium

2-methyl-4-nitro-1-oxido-6-piperidin-1-ylpyridin-1-ium (PubChem CID 12504027) has the molecular formula C11H15N3O3 and a molecular weight of 237.26 g/mol. Its IUPAC name is 2-methyl-4-nitro-1-oxido-6-piperidin-1-ylpyridin-1-ium.

Molecular Properties

Compound Name2-methyl-4-nitro-1-oxido-6-piperidin-1-ylpyridin-1-ium
PubChem CID12504027
Molecular FormulaC11H15N3O3
Molecular Weight237.26 g/mol
Exact Mass237.11
IUPAC Name2-methyl-4-nitro-1-oxido-6-piperidin-1-ylpyridin-1-ium
SMILESCc1cc([N+](=O)[O-])cc(N2CCCCC2)[n+]1[O-]
InChIInChI=1S/C11H15N3O3/c1-9-7-10(14(16)17)8-11(13(9)15)12-5-3-2-4-6-12/h7-8H,2-6H2,1H3
InChIKeyOMYRAZGTBVCSJD-UHFFFAOYSA-N
XLogP1.53
TPSA73.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-nitro-1-oxido-6-piperidin-1-ylpyridin-1-ium?
The IUPAC name of 2-methyl-4-nitro-1-oxido-6-piperidin-1-ylpyridin-1-ium (CID 12504027) is 2-methyl-4-nitro-1-oxido-6-piperidin-1-ylpyridin-1-ium.
What is the SMILES notation for 2-methyl-4-nitro-1-oxido-6-piperidin-1-ylpyridin-1-ium?
The canonical SMILES for 2-methyl-4-nitro-1-oxido-6-piperidin-1-ylpyridin-1-ium is Cc1cc([N+](=O)[O-])cc(N2CCCCC2)[n+]1[O-].
What is the InChIKey of 2-methyl-4-nitro-1-oxido-6-piperidin-1-ylpyridin-1-ium?
The InChIKey is OMYRAZGTBVCSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3/c1-9-7-10(14(16)17)8-11(13(9)15)12-5-3-2-4-6-12/h7-8H,2-6H2,1H3.
What are the key properties of 2-methyl-4-nitro-1-oxido-6-piperidin-1-ylpyridin-1-ium?
2-methyl-4-nitro-1-oxido-6-piperidin-1-ylpyridin-1-ium has a molecular weight of 237.26 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-nitro-1-oxido-6-piperidin-1-ylpyridin-1-ium is sourced from PubChem (CID 12504027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).