5-(1,3-dioxolan-2-ylmethoxy)-2-methyl-1-oxidopyridin-1-ium

C10H13NO4 — CID 66631272

IUPAC5-(1,3-dioxolan-2-ylmethoxy)-2-methyl-1-oxidopyridin-1-ium
SMILESCc1ccc(OCC2OCCO2)c[n+]1[O-]
InChIInChI=1S/C10H13NO4/c1-8-2-3-9(6-11(8)12)15-7-10-13-4-5-14-10/h2-3,6,10H,4-5,7H2,1H3
InChIKeyOWXKKZXVQZVKCC-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.38
Rot. Bonds3

About 5-(1,3-dioxolan-2-ylmethoxy)-2-methyl-1-oxidopyridin-1-ium

5-(1,3-dioxolan-2-ylmethoxy)-2-methyl-1-oxidopyridin-1-ium (PubChem CID 66631272) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is 5-(1,3-dioxolan-2-ylmethoxy)-2-methyl-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name5-(1,3-dioxolan-2-ylmethoxy)-2-methyl-1-oxidopyridin-1-ium
PubChem CID66631272
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name5-(1,3-dioxolan-2-ylmethoxy)-2-methyl-1-oxidopyridin-1-ium
SMILESCc1ccc(OCC2OCCO2)c[n+]1[O-]
InChIInChI=1S/C10H13NO4/c1-8-2-3-9(6-11(8)12)15-7-10-13-4-5-14-10/h2-3,6,10H,4-5,7H2,1H3
InChIKeyOWXKKZXVQZVKCC-UHFFFAOYSA-N
XLogP0.38
TPSA54.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-[(4-propan-2-ylphenoxy)methyl]-1,3-dioxolane
CID 82080263
5-(cyclopropylmethoxy)-1-oxidopyridin-1-ium-2-carboxylic acid
CID 118418654
[5-(1,3-dioxolan-2-ylmethoxy)-2-pyridinyl]methyl acetate
CID 66630587
2-(bromomethyl)-1,3-dioxolane;phenol;2-(phenoxymethyl)-1,3-dioxolane
CID 122423293
2-[4-(1,3-dioxolan-2-ylmethoxy)phenyl]sulfanylpyridine
CID 67314304
2-(1,3-dioxolan-2-ylmethoxy)pyridine
CID 69476681
2-[(2-chlorophenoxy)methyl]-1,3-dioxolane
CID 82078485
ethyl 6-amino-5-cyano-4-[4-(1,3-dioxolan-2-ylmethoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390760
(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
2-[(4-methylphenoxy)methyl]oxirane;propane
CID 90972730
ethane;2-[(4-ethylphenoxy)methyl]oxirane
CID 156746927
butane;2-[(4-methylphenoxy)methyl]oxirane
CID 91527054

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dioxolan-2-ylmethoxy)-2-methyl-1-oxidopyridin-1-ium?
The IUPAC name of 5-(1,3-dioxolan-2-ylmethoxy)-2-methyl-1-oxidopyridin-1-ium (CID 66631272) is 5-(1,3-dioxolan-2-ylmethoxy)-2-methyl-1-oxidopyridin-1-ium.
What is the SMILES notation for 5-(1,3-dioxolan-2-ylmethoxy)-2-methyl-1-oxidopyridin-1-ium?
The canonical SMILES for 5-(1,3-dioxolan-2-ylmethoxy)-2-methyl-1-oxidopyridin-1-ium is Cc1ccc(OCC2OCCO2)c[n+]1[O-].
What is the InChIKey of 5-(1,3-dioxolan-2-ylmethoxy)-2-methyl-1-oxidopyridin-1-ium?
The InChIKey is OWXKKZXVQZVKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c1-8-2-3-9(6-11(8)12)15-7-10-13-4-5-14-10/h2-3,6,10H,4-5,7H2,1H3.
What are the key properties of 5-(1,3-dioxolan-2-ylmethoxy)-2-methyl-1-oxidopyridin-1-ium?
5-(1,3-dioxolan-2-ylmethoxy)-2-methyl-1-oxidopyridin-1-ium has a molecular weight of 211.22 g/mol, XLogP of 0.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dioxolan-2-ylmethoxy)-2-methyl-1-oxidopyridin-1-ium is sourced from PubChem (CID 66631272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).