3-butyl-1-oxidopyridin-1-ium

C9H13NO — CID 573221

IUPAC3-butyl-1-oxidopyridin-1-ium
SMILESCCCCc1ccc[n+]([O-])c1
InChIInChI=1S/C9H13NO/c1-2-3-5-9-6-4-7-10(11)8-9/h4,6-8H,2-3,5H2,1H3
InChIKeyFFEBYOQFJJDYED-UHFFFAOYSA-N
MW151.21 g/mol
LogP1.66
Rot. Bonds3

About 3-butyl-1-oxidopyridin-1-ium

3-butyl-1-oxidopyridin-1-ium (PubChem CID 573221) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 3-butyl-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name3-butyl-1-oxidopyridin-1-ium
PubChem CID573221
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name3-butyl-1-oxidopyridin-1-ium
SMILESCCCCc1ccc[n+]([O-])c1
InChIInChI=1S/C9H13NO/c1-2-3-5-9-6-4-7-10(11)8-9/h4,6-8H,2-3,5H2,1H3
InChIKeyFFEBYOQFJJDYED-UHFFFAOYSA-N
XLogP1.66
TPSA26.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.66
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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Related Compounds

5-(1-oxidopyridin-1-ium-3-yl)pentan-1-ol
CID 57234621
3-butyl-1-ethylpyridin-1-ium fluoride
CID 171571607
3-butyl-1-heptadecylpyridin-1-ium
CID 69395997
3-butyl-1-hexadecylpyridin-1-ium
CID 69391952
3-butyl-1-ethylpyridin-1-ium cyanide
CID 171570730
3-butyl-1-heptylpyridin-1-ium
CID 69397498
3-butyl-1-octadecylpyridin-1-ium
CID 69394890
3-butyl-1-pentylpyridin-1-ium fluoride
CID 171571112
3-butyl-1-prop-2-enylpyridin-1-ium
CID 138756866
1-ethyl-3-hexylpyridin-1-ium
CID 69392569
1-butyl-3-pentylpyridin-1-ium
CID 11845919
N-[(1-oxidopyridin-1-ium-3-yl)methyl]heptanamide
CID 18926975

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-oxidopyridin-1-ium?
The IUPAC name of 3-butyl-1-oxidopyridin-1-ium (CID 573221) is 3-butyl-1-oxidopyridin-1-ium.
What is the SMILES notation for 3-butyl-1-oxidopyridin-1-ium?
The canonical SMILES for 3-butyl-1-oxidopyridin-1-ium is CCCCc1ccc[n+]([O-])c1.
What is the InChIKey of 3-butyl-1-oxidopyridin-1-ium?
The InChIKey is FFEBYOQFJJDYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c1-2-3-5-9-6-4-7-10(11)8-9/h4,6-8H,2-3,5H2,1H3.
What are the key properties of 3-butyl-1-oxidopyridin-1-ium?
3-butyl-1-oxidopyridin-1-ium has a molecular weight of 151.21 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-oxidopyridin-1-ium is sourced from PubChem (CID 573221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).