2-(iodomethyl)-2-methyl-5,6,7,8-tetrahydro-3H-[1,3]oxazolo[3,2-a]pyridin-4-ium iodide

C9H15I2NO — CID 10692748

IUPAC2-(iodomethyl)-2-methyl-5,6,7,8-tetrahydro-3H-[1,3]oxazolo[3,2-a]pyridin-4-ium iodide
SMILESCC1(CI)C[N+]2=C(CCCC2)O1.[I-]
InChIInChI=1S/C9H15INO.HI/c1-9(6-10)7-11-5-3-2-4-8(11)12-9;/h2-7H2,1H3;1H/q+1;/p-1
InChIKeyXQJPZDLDPHAGRD-UHFFFAOYSA-M
MW407.03 g/mol
LogP-1.19
Rot. Bonds1

About 2-(iodomethyl)-2-methyl-5,6,7,8-tetrahydro-3H-[1,3]oxazolo[3,2-a]pyridin-4-ium iodide

2-(iodomethyl)-2-methyl-5,6,7,8-tetrahydro-3H-[1,3]oxazolo[3,2-a]pyridin-4-ium iodide (PubChem CID 10692748) has the molecular formula C9H15I2NO and a molecular weight of 407.03 g/mol. Its IUPAC name is 2-(iodomethyl)-2-methyl-5,6,7,8-tetrahydro-3H-[1,3]oxazolo[3,2-a]pyridin-4-ium iodide.

Molecular Properties

Compound Name2-(iodomethyl)-2-methyl-5,6,7,8-tetrahydro-3H-[1,3]oxazolo[3,2-a]pyridin-4-ium iodide
PubChem CID10692748
Molecular FormulaC9H15I2NO
Molecular Weight407.03 g/mol
Exact Mass406.92
IUPAC Name2-(iodomethyl)-2-methyl-5,6,7,8-tetrahydro-3H-[1,3]oxazolo[3,2-a]pyridin-4-ium iodide
SMILESCC1(CI)C[N+]2=C(CCCC2)O1.[I-]
InChIInChI=1S/C9H15INO.HI/c1-9(6-10)7-11-5-3-2-4-8(11)12-9;/h2-7H2,1H3;1H/q+1;/p-1
InChIKeyXQJPZDLDPHAGRD-UHFFFAOYSA-M
XLogP-1.19
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.03
LogP ≤ 5-1.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-cyclopentyl-5-(iodomethyl)-2,5-dimethyloxolane
CID 130583379
17-(iodomethyl)-17-methyl-13,14,18,19,26,27-hexaoxaspiro[11.15]heptacosane
CID 4866661
2-cyclobutyl-2-ethyl-5-(iodomethyl)-5-methyloxolane
CID 130688476
2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepine-1,5-diium
CID 162466510
2-ethyl-2,9,9-trimethylbicyclo[6.1.0]non-1(8)-ene
CID 123812745
1-methyl-2,3,5,6,7,8-hexahydro-1H-indolizin-4-ium
CID 12842033
1,1,3-trimethyl-4,5,6,7-tetrahydroindene
CID 174060691
5'-(iodomethyl)-5'-methylspiro[bicyclo[4.1.0]heptane-2,2'-oxolane]
CID 130583136
4,4,8,8-tetramethyl-1,2,3,5,6,7-hexahydronaphthalene
CID 71441384
1-(4-bromophenyl)-2-methyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
CID 171977423
2-bromo-5-[5-(iodomethyl)-2,5-dimethyloxolan-2-yl]furan
CID 130583151
2-[5-(iodomethyl)-2,5-dimethyloxolan-2-yl]pyridine
CID 130583573

Frequently Asked Questions

What is the IUPAC name of 2-(iodomethyl)-2-methyl-5,6,7,8-tetrahydro-3H-[1,3]oxazolo[3,2-a]pyridin-4-ium iodide?
The IUPAC name of 2-(iodomethyl)-2-methyl-5,6,7,8-tetrahydro-3H-[1,3]oxazolo[3,2-a]pyridin-4-ium iodide (CID 10692748) is 2-(iodomethyl)-2-methyl-5,6,7,8-tetrahydro-3H-[1,3]oxazolo[3,2-a]pyridin-4-ium iodide.
What is the SMILES notation for 2-(iodomethyl)-2-methyl-5,6,7,8-tetrahydro-3H-[1,3]oxazolo[3,2-a]pyridin-4-ium iodide?
The canonical SMILES for 2-(iodomethyl)-2-methyl-5,6,7,8-tetrahydro-3H-[1,3]oxazolo[3,2-a]pyridin-4-ium iodide is CC1(CI)C[N+]2=C(CCCC2)O1.[I-].
What is the InChIKey of 2-(iodomethyl)-2-methyl-5,6,7,8-tetrahydro-3H-[1,3]oxazolo[3,2-a]pyridin-4-ium iodide?
The InChIKey is XQJPZDLDPHAGRD-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H15INO.HI/c1-9(6-10)7-11-5-3-2-4-8(11)12-9;/h2-7H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-(iodomethyl)-2-methyl-5,6,7,8-tetrahydro-3H-[1,3]oxazolo[3,2-a]pyridin-4-ium iodide?
2-(iodomethyl)-2-methyl-5,6,7,8-tetrahydro-3H-[1,3]oxazolo[3,2-a]pyridin-4-ium iodide has a molecular weight of 407.03 g/mol, XLogP of -1.19, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(iodomethyl)-2-methyl-5,6,7,8-tetrahydro-3H-[1,3]oxazolo[3,2-a]pyridin-4-ium iodide is sourced from PubChem (CID 10692748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).