methane;1-oxidopyridin-1-ium

C7H13NO — CID 70415464

IUPACmethane;1-oxidopyridin-1-ium
SMILESC.C.[O-][n+]1ccccc1
InChIInChI=1S/C5H5NO.2CH4/c7-6-4-2-1-3-5-6;;/h1-5H;2*1H4
InChIKeyJHZLYWSDUPFJSW-UHFFFAOYSA-N
MW127.19 g/mol
LogP1.59
Rot. Bonds

About methane;1-oxidopyridin-1-ium

methane;1-oxidopyridin-1-ium (PubChem CID 70415464) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is methane;1-oxidopyridin-1-ium.

Molecular Properties

Compound Namemethane;1-oxidopyridin-1-ium
PubChem CID70415464
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Namemethane;1-oxidopyridin-1-ium
SMILESC.C.[O-][n+]1ccccc1
InChIInChI=1S/C5H5NO.2CH4/c7-6-4-2-1-3-5-6;;/h1-5H;2*1H4
InChIKeyJHZLYWSDUPFJSW-UHFFFAOYSA-N
XLogP1.59
TPSA26.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methane;1-oxidopyridin-1-ium?
The IUPAC name of methane;1-oxidopyridin-1-ium (CID 70415464) is methane;1-oxidopyridin-1-ium.
What is the SMILES notation for methane;1-oxidopyridin-1-ium?
The canonical SMILES for methane;1-oxidopyridin-1-ium is C.C.[O-][n+]1ccccc1.
What is the InChIKey of methane;1-oxidopyridin-1-ium?
The InChIKey is JHZLYWSDUPFJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO.2CH4/c7-6-4-2-1-3-5-6;;/h1-5H;2*1H4.
What are the key properties of methane;1-oxidopyridin-1-ium?
methane;1-oxidopyridin-1-ium has a molecular weight of 127.19 g/mol, XLogP of 1.59, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methane;1-oxidopyridin-1-ium is sourced from PubChem (CID 70415464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).