2-chloro-N-hydroxy-6-(4-methoxycarbonylcyclohexyl)oxypyridin-3-amine oxide

C13H17ClN2O5 — CID 89205402

IUPAC2-chloro-N-hydroxy-6-(4-methoxycarbonylcyclohexyl)oxypyridin-3-amine oxide
SMILESCOC(=O)C1CCC(Oc2ccc([NH+]([O-])O)c(Cl)n2)CC1
InChIInChI=1S/C13H17ClN2O5/c1-20-13(17)8-2-4-9(5-3-8)21-11-7-6-10(16(18)19)12(14)15-11/h6-9,16,18H,2-5H2,1H3
InChIKeyYDUIMZNHARRYOA-UHFFFAOYSA-N
MW316.74 g/mol
LogP1.25
Rot. Bonds4

About 2-chloro-N-hydroxy-6-(4-methoxycarbonylcyclohexyl)oxypyridin-3-amine oxide

2-chloro-N-hydroxy-6-(4-methoxycarbonylcyclohexyl)oxypyridin-3-amine oxide (PubChem CID 89205402) has the molecular formula C13H17ClN2O5 and a molecular weight of 316.74 g/mol. Its IUPAC name is 2-chloro-N-hydroxy-6-(4-methoxycarbonylcyclohexyl)oxypyridin-3-amine oxide.

Molecular Properties

Compound Name2-chloro-N-hydroxy-6-(4-methoxycarbonylcyclohexyl)oxypyridin-3-amine oxide
PubChem CID89205402
Molecular FormulaC13H17ClN2O5
Molecular Weight316.74 g/mol
Exact Mass316.08
IUPAC Name2-chloro-N-hydroxy-6-(4-methoxycarbonylcyclohexyl)oxypyridin-3-amine oxide
SMILESCOC(=O)C1CCC(Oc2ccc([NH+]([O-])O)c(Cl)n2)CC1
InChIInChI=1S/C13H17ClN2O5/c1-20-13(17)8-2-4-9(5-3-8)21-11-7-6-10(16(18)19)12(14)15-11/h6-9,16,18H,2-5H2,1H3
InChIKeyYDUIMZNHARRYOA-UHFFFAOYSA-N
XLogP1.25
TPSA96.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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 2-chloro-N-hydroxy-6-(4-methoxycarbonylcyclohexyl)oxypyridin-3-amine oxide?
The IUPAC name of 2-chloro-N-hydroxy-6-(4-methoxycarbonylcyclohexyl)oxypyridin-3-amine oxide (CID 89205402) is 2-chloro-N-hydroxy-6-(4-methoxycarbonylcyclohexyl)oxypyridin-3-amine oxide.
What is the SMILES notation for 2-chloro-N-hydroxy-6-(4-methoxycarbonylcyclohexyl)oxypyridin-3-amine oxide?
The canonical SMILES for 2-chloro-N-hydroxy-6-(4-methoxycarbonylcyclohexyl)oxypyridin-3-amine oxide is COC(=O)C1CCC(Oc2ccc([NH+]([O-])O)c(Cl)n2)CC1.
What is the InChIKey of 2-chloro-N-hydroxy-6-(4-methoxycarbonylcyclohexyl)oxypyridin-3-amine oxide?
The InChIKey is YDUIMZNHARRYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O5/c1-20-13(17)8-2-4-9(5-3-8)21-11-7-6-10(16(18)19)12(14)15-11/h6-9,16,18H,2-5H2,1H3.
What are the key properties of 2-chloro-N-hydroxy-6-(4-methoxycarbonylcyclohexyl)oxypyridin-3-amine oxide?
2-chloro-N-hydroxy-6-(4-methoxycarbonylcyclohexyl)oxypyridin-3-amine oxide has a molecular weight of 316.74 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-hydroxy-6-(4-methoxycarbonylcyclohexyl)oxypyridin-3-amine oxide is sourced from PubChem (CID 89205402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).