6-chloro-2-(1-methylpiperidin-1-ium-4-yl)oxy-3-nitropyridine chloride

C11H15Cl2N3O3 — CID 110185311

IUPAC6-chloro-2-(1-methylpiperidin-1-ium-4-yl)oxy-3-nitropyridine chloride
SMILESC[NH+]1CCC(Oc2nc(Cl)ccc2[N+](=O)[O-])CC1.[Cl-]
InChIInChI=1S/C11H14ClN3O3.ClH/c1-14-6-4-8(5-7-14)18-11-9(15(16)17)2-3-10(12)13-11;/h2-3,8H,4-7H2,1H3;1H
InChIKeyDCIAUZTTYBVOSZ-UHFFFAOYSA-N
MW308.17 g/mol
LogP-2.30
Rot. Bonds3

About 6-chloro-2-(1-methylpiperidin-1-ium-4-yl)oxy-3-nitropyridine chloride

6-chloro-2-(1-methylpiperidin-1-ium-4-yl)oxy-3-nitropyridine chloride (PubChem CID 110185311) has the molecular formula C11H15Cl2N3O3 and a molecular weight of 308.17 g/mol. Its IUPAC name is 6-chloro-2-(1-methylpiperidin-1-ium-4-yl)oxy-3-nitropyridine chloride.

Molecular Properties

Compound Name6-chloro-2-(1-methylpiperidin-1-ium-4-yl)oxy-3-nitropyridine chloride
PubChem CID110185311
Molecular FormulaC11H15Cl2N3O3
Molecular Weight308.17 g/mol
Exact Mass307.05
IUPAC Name6-chloro-2-(1-methylpiperidin-1-ium-4-yl)oxy-3-nitropyridine chloride
SMILESC[NH+]1CCC(Oc2nc(Cl)ccc2[N+](=O)[O-])CC1.[Cl-]
InChIInChI=1S/C11H14ClN3O3.ClH/c1-14-6-4-8(5-7-14)18-11-9(15(16)17)2-3-10(12)13-11;/h2-3,8H,4-7H2,1H3;1H
InChIKeyDCIAUZTTYBVOSZ-UHFFFAOYSA-N
XLogP-2.30
TPSA69.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.17
LogP ≤ 5-2.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-chloro-2-(1-methylpiperidin-1-ium-4-yl)oxy-3-nitropyridine chloride?
The IUPAC name of 6-chloro-2-(1-methylpiperidin-1-ium-4-yl)oxy-3-nitropyridine chloride (CID 110185311) is 6-chloro-2-(1-methylpiperidin-1-ium-4-yl)oxy-3-nitropyridine chloride.
What is the SMILES notation for 6-chloro-2-(1-methylpiperidin-1-ium-4-yl)oxy-3-nitropyridine chloride?
The canonical SMILES for 6-chloro-2-(1-methylpiperidin-1-ium-4-yl)oxy-3-nitropyridine chloride is C[NH+]1CCC(Oc2nc(Cl)ccc2[N+](=O)[O-])CC1.[Cl-].
What is the InChIKey of 6-chloro-2-(1-methylpiperidin-1-ium-4-yl)oxy-3-nitropyridine chloride?
The InChIKey is DCIAUZTTYBVOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O3.ClH/c1-14-6-4-8(5-7-14)18-11-9(15(16)17)2-3-10(12)13-11;/h2-3,8H,4-7H2,1H3;1H.
What are the key properties of 6-chloro-2-(1-methylpiperidin-1-ium-4-yl)oxy-3-nitropyridine chloride?
6-chloro-2-(1-methylpiperidin-1-ium-4-yl)oxy-3-nitropyridine chloride has a molecular weight of 308.17 g/mol, XLogP of -2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(1-methylpiperidin-1-ium-4-yl)oxy-3-nitropyridine chloride is sourced from PubChem (CID 110185311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).