3-(iodomethyl)-6,6-dimethyl-2-oxido-4-phenyl-4,5-dihydrooxazin-2-ium

C13H16INO2 — CID 101497519

IUPAC3-(iodomethyl)-6,6-dimethyl-2-oxido-4-phenyl-4,5-dihydrooxazin-2-ium
SMILESCC1(C)CC(c2ccccc2)C(CI)=[N+]([O-])O1
InChIInChI=1S/C13H16INO2/c1-13(2)8-11(10-6-4-3-5-7-10)12(9-14)15(16)17-13/h3-7,11H,8-9H2,1-2H3
InChIKeyRGCGDVXAXSTHDY-UHFFFAOYSA-N
MW345.18 g/mol
LogP3.27
Rot. Bonds2

About 3-(iodomethyl)-6,6-dimethyl-2-oxido-4-phenyl-4,5-dihydrooxazin-2-ium

3-(iodomethyl)-6,6-dimethyl-2-oxido-4-phenyl-4,5-dihydrooxazin-2-ium (PubChem CID 101497519) has the molecular formula C13H16INO2 and a molecular weight of 345.18 g/mol. Its IUPAC name is 3-(iodomethyl)-6,6-dimethyl-2-oxido-4-phenyl-4,5-dihydrooxazin-2-ium.

Molecular Properties

Compound Name3-(iodomethyl)-6,6-dimethyl-2-oxido-4-phenyl-4,5-dihydrooxazin-2-ium
PubChem CID101497519
Molecular FormulaC13H16INO2
Molecular Weight345.18 g/mol
Exact Mass345.02
IUPAC Name3-(iodomethyl)-6,6-dimethyl-2-oxido-4-phenyl-4,5-dihydrooxazin-2-ium
SMILESCC1(C)CC(c2ccccc2)C(CI)=[N+]([O-])O1
InChIInChI=1S/C13H16INO2/c1-13(2)8-11(10-6-4-3-5-7-10)12(9-14)15(16)17-13/h3-7,11H,8-9H2,1-2H3
InChIKeyRGCGDVXAXSTHDY-UHFFFAOYSA-N
XLogP3.27
TPSA35.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.18
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,4-dimethyl-2-phenylcyclopentan-1-one
CID 11106110
tert-butyl-dimethyl-[(3,6,6-trimethyl-4-phenyl-4,5-dihydrooxazin-2-ium-2-yl)oxy]silane
CID 11465844
(4R)-5,5-dimethyl-2-oxido-3,4-diphenyl-4H-1,2-oxazol-2-ium
CID 124802079
[(2R)-2-bromo-2-methylcyclopropyl]benzene
CID 166445339
[(1R,2S)-1-methyl-2-phenylcyclopropyl]methanol
CID 10607081
[(1R,2R)-2-butoxy-2-methylcyclopropyl]benzene
CID 102422403
1-[(2,2-dimethyl-4-phenyl-3,4-dihydrochromen-7-yl)oxy]-N,N-dimethylpropan-2-amine
CID 20570554
[(1S,2S,3R,4R)-5,5-dimethyl-2,3,4-triphenylcyclohexyl]benzene
CID 124794227
[(2S)-2-methyl-3-phenyloxiran-2-yl]methanol
CID 146013976
trans-(1R,2S)-1-methyl-2-phenylcyclopropan-1-amine;hydrochloride
CID 118483877
2-benzyl-4,4-dimethyloxolane
CID 102308399
5,5-dimethyl-3-phenylcyclohex-2-en-1-amine
CID 65176854

Frequently Asked Questions

What is the IUPAC name of 3-(iodomethyl)-6,6-dimethyl-2-oxido-4-phenyl-4,5-dihydrooxazin-2-ium?
The IUPAC name of 3-(iodomethyl)-6,6-dimethyl-2-oxido-4-phenyl-4,5-dihydrooxazin-2-ium (CID 101497519) is 3-(iodomethyl)-6,6-dimethyl-2-oxido-4-phenyl-4,5-dihydrooxazin-2-ium.
What is the SMILES notation for 3-(iodomethyl)-6,6-dimethyl-2-oxido-4-phenyl-4,5-dihydrooxazin-2-ium?
The canonical SMILES for 3-(iodomethyl)-6,6-dimethyl-2-oxido-4-phenyl-4,5-dihydrooxazin-2-ium is CC1(C)CC(c2ccccc2)C(CI)=[N+]([O-])O1.
What is the InChIKey of 3-(iodomethyl)-6,6-dimethyl-2-oxido-4-phenyl-4,5-dihydrooxazin-2-ium?
The InChIKey is RGCGDVXAXSTHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16INO2/c1-13(2)8-11(10-6-4-3-5-7-10)12(9-14)15(16)17-13/h3-7,11H,8-9H2,1-2H3.
What are the key properties of 3-(iodomethyl)-6,6-dimethyl-2-oxido-4-phenyl-4,5-dihydrooxazin-2-ium?
3-(iodomethyl)-6,6-dimethyl-2-oxido-4-phenyl-4,5-dihydrooxazin-2-ium has a molecular weight of 345.18 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(iodomethyl)-6,6-dimethyl-2-oxido-4-phenyl-4,5-dihydrooxazin-2-ium is sourced from PubChem (CID 101497519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).