N-[2-(3,4-dimethyl-4,5-dihydro-1,3-oxazol-3-ium-2-yl)ethenyl]aniline iodide

C13H17IN2O — CID 66645905

IUPACN-[2-(3,4-dimethyl-4,5-dihydro-1,3-oxazol-3-ium-2-yl)ethenyl]aniline iodide
SMILESCC1COC(C=CNc2ccccc2)=[N+]1C.[I-]
InChIInChI=1S/C13H16N2O.HI/c1-11-10-16-13(15(11)2)8-9-14-12-6-4-3-5-7-12;/h3-9,11H,10H2,1-2H3;1H
InChIKeyNUNHKJOTGLVGHA-UHFFFAOYSA-N
MW344.20 g/mol
LogP-0.92
Rot. Bonds3

About N-[2-(3,4-dimethyl-4,5-dihydro-1,3-oxazol-3-ium-2-yl)ethenyl]aniline iodide

N-[2-(3,4-dimethyl-4,5-dihydro-1,3-oxazol-3-ium-2-yl)ethenyl]aniline iodide (PubChem CID 66645905) has the molecular formula C13H17IN2O and a molecular weight of 344.20 g/mol. Its IUPAC name is N-[2-(3,4-dimethyl-4,5-dihydro-1,3-oxazol-3-ium-2-yl)ethenyl]aniline iodide.

Molecular Properties

Compound NameN-[2-(3,4-dimethyl-4,5-dihydro-1,3-oxazol-3-ium-2-yl)ethenyl]aniline iodide
PubChem CID66645905
Molecular FormulaC13H17IN2O
Molecular Weight344.20 g/mol
Exact Mass344.04
IUPAC NameN-[2-(3,4-dimethyl-4,5-dihydro-1,3-oxazol-3-ium-2-yl)ethenyl]aniline iodide
SMILESCC1COC(C=CNc2ccccc2)=[N+]1C.[I-]
InChIInChI=1S/C13H16N2O.HI/c1-11-10-16-13(15(11)2)8-9-14-12-6-4-3-5-7-12;/h3-9,11H,10H2,1-2H3;1H
InChIKeyNUNHKJOTGLVGHA-UHFFFAOYSA-N
XLogP-0.92
TPSA24.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.20
LogP ≤ 5-0.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethyl-4,5-dihydro-1,3-oxazol-3-ium-2-yl)ethenyl]aniline iodide?
The IUPAC name of N-[2-(3,4-dimethyl-4,5-dihydro-1,3-oxazol-3-ium-2-yl)ethenyl]aniline iodide (CID 66645905) is N-[2-(3,4-dimethyl-4,5-dihydro-1,3-oxazol-3-ium-2-yl)ethenyl]aniline iodide.
What is the SMILES notation for N-[2-(3,4-dimethyl-4,5-dihydro-1,3-oxazol-3-ium-2-yl)ethenyl]aniline iodide?
The canonical SMILES for N-[2-(3,4-dimethyl-4,5-dihydro-1,3-oxazol-3-ium-2-yl)ethenyl]aniline iodide is CC1COC(C=CNc2ccccc2)=[N+]1C.[I-].
What is the InChIKey of N-[2-(3,4-dimethyl-4,5-dihydro-1,3-oxazol-3-ium-2-yl)ethenyl]aniline iodide?
The InChIKey is NUNHKJOTGLVGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O.HI/c1-11-10-16-13(15(11)2)8-9-14-12-6-4-3-5-7-12;/h3-9,11H,10H2,1-2H3;1H.
What are the key properties of N-[2-(3,4-dimethyl-4,5-dihydro-1,3-oxazol-3-ium-2-yl)ethenyl]aniline iodide?
N-[2-(3,4-dimethyl-4,5-dihydro-1,3-oxazol-3-ium-2-yl)ethenyl]aniline iodide has a molecular weight of 344.20 g/mol, XLogP of -0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethyl-4,5-dihydro-1,3-oxazol-3-ium-2-yl)ethenyl]aniline iodide is sourced from PubChem (CID 66645905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).