(E)-1-(1-oxidopyridin-1-ium-4-yl)-N-propoxymethanimine

C9H12N2O2 — CID 20844933

IUPAC(E)-1-(1-oxidopyridin-1-ium-4-yl)-N-propoxymethanimine
SMILESCCCO/N=C/c1cc[n+]([O-])cc1
InChIInChI=1S/C9H12N2O2/c1-2-7-13-10-8-9-3-5-11(12)6-4-9/h3-6,8H,2,7H2,1H3/b10-8+
InChIKeyOIRHAZQLRZHRRL-CSKARUKUSA-N
MW180.21 g/mol
LogP1.08
Rot. Bonds4

About (E)-1-(1-oxidopyridin-1-ium-4-yl)-N-propoxymethanimine

(E)-1-(1-oxidopyridin-1-ium-4-yl)-N-propoxymethanimine (PubChem CID 20844933) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is (E)-1-(1-oxidopyridin-1-ium-4-yl)-N-propoxymethanimine.

Molecular Properties

Compound Name(E)-1-(1-oxidopyridin-1-ium-4-yl)-N-propoxymethanimine
PubChem CID20844933
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name(E)-1-(1-oxidopyridin-1-ium-4-yl)-N-propoxymethanimine
SMILESCCCO/N=C/c1cc[n+]([O-])cc1
InChIInChI=1S/C9H12N2O2/c1-2-7-13-10-8-9-3-5-11(12)6-4-9/h3-6,8H,2,7H2,1H3/b10-8+
InChIKeyOIRHAZQLRZHRRL-CSKARUKUSA-N
XLogP1.08
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Related Compounds

(E)-1-(1-oxidopyridin-1-ium-4-yl)-N-[3-[(E)-(1-oxidopyridin-1-ium-4-yl)methylideneamino]oxypropoxy]methanimine
CID 12604360
(Z)-1-(1-oxidopyridin-1-ium-4-yl)-N-propoxyethanimine
CID 6507114
(E)-N-heptoxy-1-phenylmethanimine
CID 11241455
(E)-N-octoxy-1-phenylmethanimine
CID 25012804
methanethiol;(E)-N-oxido-1-(1-oxidopyridin-1-ium-4-yl)methanimine;yttrium
CID 162004220
1-oxido-4-[(E)-2-(4-undecoxyphenyl)ethenyl]pyridin-1-ium
CID 100920114
5-(hydroxymethyl)-2-methyl-1-oxido-4-[(E)-propoxyiminomethyl]pyridin-1-ium-3-ol
CID 135697388
(E)-1-(4-ethylphenyl)-N-methoxymethanimine
CID 89096123
(E)-N-[2-(1-methylazepan-1-ium-1-yl)ethoxy]-1-(1-methylpyridin-1-ium-4-yl)methanimine diiodide
CID 12604357
1-phenyl-N-(2-trimethylsilylethoxy)methanimine
CID 86645112
4-[(E)-4-[(E)-(4-hydroxyphenyl)methylideneamino]oxybutoxyiminomethyl]phenol
CID 139207565
4-(ethoxyiminomethyl)aniline
CID 123299913

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1-oxidopyridin-1-ium-4-yl)-N-propoxymethanimine?
The IUPAC name of (E)-1-(1-oxidopyridin-1-ium-4-yl)-N-propoxymethanimine (CID 20844933) is (E)-1-(1-oxidopyridin-1-ium-4-yl)-N-propoxymethanimine.
What is the SMILES notation for (E)-1-(1-oxidopyridin-1-ium-4-yl)-N-propoxymethanimine?
The canonical SMILES for (E)-1-(1-oxidopyridin-1-ium-4-yl)-N-propoxymethanimine is CCCO/N=C/c1cc[n+]([O-])cc1.
What is the InChIKey of (E)-1-(1-oxidopyridin-1-ium-4-yl)-N-propoxymethanimine?
The InChIKey is OIRHAZQLRZHRRL-CSKARUKUSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-2-7-13-10-8-9-3-5-11(12)6-4-9/h3-6,8H,2,7H2,1H3/b10-8+.
What are the key properties of (E)-1-(1-oxidopyridin-1-ium-4-yl)-N-propoxymethanimine?
(E)-1-(1-oxidopyridin-1-ium-4-yl)-N-propoxymethanimine has a molecular weight of 180.21 g/mol, XLogP of 1.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1-oxidopyridin-1-ium-4-yl)-N-propoxymethanimine is sourced from PubChem (CID 20844933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).