3,4-dimethyl-2-[(2-methyl-3-pyridinyl)methyl]-1,2,5-oxadiazol-2-ium

C11H14N3O+ — CID 148541074

IUPAC3,4-dimethyl-2-[(2-methyl-3-pyridinyl)methyl]-1,2,5-oxadiazol-2-ium
SMILESCc1ncccc1C[n+]1onc(C)c1C
InChIInChI=1S/C11H14N3O/c1-8-10(3)14(15-13-8)7-11-5-4-6-12-9(11)2/h4-6H,7H2,1-3H3/q+1
InChIKeyXIDDIOKGZSBLFB-UHFFFAOYSA-N
MW204.25 g/mol
LogP1.33
Rot. Bonds2

About 3,4-dimethyl-2-[(2-methyl-3-pyridinyl)methyl]-1,2,5-oxadiazol-2-ium

3,4-dimethyl-2-[(2-methyl-3-pyridinyl)methyl]-1,2,5-oxadiazol-2-ium (PubChem CID 148541074) has the molecular formula C11H14N3O+ and a molecular weight of 204.25 g/mol. Its IUPAC name is 3,4-dimethyl-2-[(2-methyl-3-pyridinyl)methyl]-1,2,5-oxadiazol-2-ium.

Molecular Properties

Compound Name3,4-dimethyl-2-[(2-methyl-3-pyridinyl)methyl]-1,2,5-oxadiazol-2-ium
PubChem CID148541074
Molecular FormulaC11H14N3O+
Molecular Weight204.25 g/mol
Exact Mass204.11
IUPAC Name3,4-dimethyl-2-[(2-methyl-3-pyridinyl)methyl]-1,2,5-oxadiazol-2-ium
SMILESCc1ncccc1C[n+]1onc(C)c1C
InChIInChI=1S/C11H14N3O/c1-8-10(3)14(15-13-8)7-11-5-4-6-12-9(11)2/h4-6H,7H2,1-3H3/q+1
InChIKeyXIDDIOKGZSBLFB-UHFFFAOYSA-N
XLogP1.33
TPSA42.80 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;3-ethyl-2-methylpyridine
CID 143071594
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3-heptyl-2-methylpyridine
CID 134369519
2-methyl-3-tetradecylpyridine;hydrobromide
CID 175265585
3-dodecyl-2-methylpyridine;hydrochloride
CID 175157533
N-[(2-methyl-3-pyridinyl)methyl]pyridin-3-amine
CID 115692632
4-methyl-2-[(2-methyl-3-pyridinyl)methyl]phenol
CID 143626685
ethane;methanamine;2-methyl-3-[2-(2-methylphenyl)ethyl]pyridine
CID 165410147
2-methyl-3-(pyrrolidin-1-ylmethyl)pyridine
CID 130158747
3-methyl-N-[(2-methyl-3-pyridinyl)methyl]-1,2-oxazole-5-carboxamide
CID 166246895
3-fluoro-2-methylpyridine;propane
CID 171848252

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-2-[(2-methyl-3-pyridinyl)methyl]-1,2,5-oxadiazol-2-ium?
The IUPAC name of 3,4-dimethyl-2-[(2-methyl-3-pyridinyl)methyl]-1,2,5-oxadiazol-2-ium (CID 148541074) is 3,4-dimethyl-2-[(2-methyl-3-pyridinyl)methyl]-1,2,5-oxadiazol-2-ium.
What is the SMILES notation for 3,4-dimethyl-2-[(2-methyl-3-pyridinyl)methyl]-1,2,5-oxadiazol-2-ium?
The canonical SMILES for 3,4-dimethyl-2-[(2-methyl-3-pyridinyl)methyl]-1,2,5-oxadiazol-2-ium is Cc1ncccc1C[n+]1onc(C)c1C.
What is the InChIKey of 3,4-dimethyl-2-[(2-methyl-3-pyridinyl)methyl]-1,2,5-oxadiazol-2-ium?
The InChIKey is XIDDIOKGZSBLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N3O/c1-8-10(3)14(15-13-8)7-11-5-4-6-12-9(11)2/h4-6H,7H2,1-3H3/q+1.
What are the key properties of 3,4-dimethyl-2-[(2-methyl-3-pyridinyl)methyl]-1,2,5-oxadiazol-2-ium?
3,4-dimethyl-2-[(2-methyl-3-pyridinyl)methyl]-1,2,5-oxadiazol-2-ium has a molecular weight of 204.25 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-2-[(2-methyl-3-pyridinyl)methyl]-1,2,5-oxadiazol-2-ium is sourced from PubChem (CID 148541074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).