N-tert-butyl-1-(1-oxidopyridin-1-ium-4-yl)methanimine oxide

C10H14N2O2 — CID 135532295

IUPACN-tert-butyl-1-(1-oxidopyridin-1-ium-4-yl)methanimine oxide
SMILESCC(C)(C)/[N+]([O-])=C/c1cc[n+]([O-])cc1
InChIInChI=1S/C10H14N2O2/c1-10(2,3)12(14)8-9-4-6-11(13)7-5-9/h4-8H,1-3H3/b12-8-
InChIKeyRNRMWTCECDHNQU-WQLSENKSSA-N
MW194.23 g/mol
LogP1.05
Rot. Bonds1

About N-tert-butyl-1-(1-oxidopyridin-1-ium-4-yl)methanimine oxide

N-tert-butyl-1-(1-oxidopyridin-1-ium-4-yl)methanimine oxide (PubChem CID 135532295) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is N-tert-butyl-1-(1-oxidopyridin-1-ium-4-yl)methanimine oxide.

Molecular Properties

Compound NameN-tert-butyl-1-(1-oxidopyridin-1-ium-4-yl)methanimine oxide
PubChem CID135532295
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC NameN-tert-butyl-1-(1-oxidopyridin-1-ium-4-yl)methanimine oxide
SMILESCC(C)(C)/[N+]([O-])=C/c1cc[n+]([O-])cc1
InChIInChI=1S/C10H14N2O2/c1-10(2,3)12(14)8-9-4-6-11(13)7-5-9/h4-8H,1-3H3/b12-8-
InChIKeyRNRMWTCECDHNQU-WQLSENKSSA-N
XLogP1.05
TPSA53.01 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', '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 N-tert-butyl-1-(1-oxidopyridin-1-ium-4-yl)methanimine oxide?
The IUPAC name of N-tert-butyl-1-(1-oxidopyridin-1-ium-4-yl)methanimine oxide (CID 135532295) is N-tert-butyl-1-(1-oxidopyridin-1-ium-4-yl)methanimine oxide.
What is the SMILES notation for N-tert-butyl-1-(1-oxidopyridin-1-ium-4-yl)methanimine oxide?
The canonical SMILES for N-tert-butyl-1-(1-oxidopyridin-1-ium-4-yl)methanimine oxide is CC(C)(C)/[N+]([O-])=C/c1cc[n+]([O-])cc1.
What is the InChIKey of N-tert-butyl-1-(1-oxidopyridin-1-ium-4-yl)methanimine oxide?
The InChIKey is RNRMWTCECDHNQU-WQLSENKSSA-N. The full InChI is InChI=1S/C10H14N2O2/c1-10(2,3)12(14)8-9-4-6-11(13)7-5-9/h4-8H,1-3H3/b12-8-.
What are the key properties of N-tert-butyl-1-(1-oxidopyridin-1-ium-4-yl)methanimine oxide?
N-tert-butyl-1-(1-oxidopyridin-1-ium-4-yl)methanimine oxide has a molecular weight of 194.23 g/mol, XLogP of 1.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-(1-oxidopyridin-1-ium-4-yl)methanimine oxide is sourced from PubChem (CID 135532295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).