4-[(1-methylpyridin-1-ium-3-yl)methylidene]-2-phenyl-1,3-oxazol-5-one iodide

C16H13IN2O2 — CID 71966282

IUPAC4-[(1-methylpyridin-1-ium-3-yl)methylidene]-2-phenyl-1,3-oxazol-5-one iodide
SMILESC[n+]1cccc(C=C2N=C(c3ccccc3)OC2=O)c1.[I-]
InChIInChI=1S/C16H13N2O2.HI/c1-18-9-5-6-12(11-18)10-14-16(19)20-15(17-14)13-7-3-2-4-8-13;/h2-11H,1H3;1H/q+1;/p-1
InChIKeyXHDKPCGZOYBZDX-UHFFFAOYSA-M
MW392.20 g/mol
LogP-1.14
Rot. Bonds2

About 4-[(1-methylpyridin-1-ium-3-yl)methylidene]-2-phenyl-1,3-oxazol-5-one iodide

4-[(1-methylpyridin-1-ium-3-yl)methylidene]-2-phenyl-1,3-oxazol-5-one iodide (PubChem CID 71966282) has the molecular formula C16H13IN2O2 and a molecular weight of 392.20 g/mol. Its IUPAC name is 4-[(1-methylpyridin-1-ium-3-yl)methylidene]-2-phenyl-1,3-oxazol-5-one iodide.

Molecular Properties

Compound Name4-[(1-methylpyridin-1-ium-3-yl)methylidene]-2-phenyl-1,3-oxazol-5-one iodide
PubChem CID71966282
Molecular FormulaC16H13IN2O2
Molecular Weight392.20 g/mol
Exact Mass392.00
IUPAC Name4-[(1-methylpyridin-1-ium-3-yl)methylidene]-2-phenyl-1,3-oxazol-5-one iodide
SMILESC[n+]1cccc(C=C2N=C(c3ccccc3)OC2=O)c1.[I-]
InChIInChI=1S/C16H13N2O2.HI/c1-18-9-5-6-12(11-18)10-14-16(19)20-15(17-14)13-7-3-2-4-8-13;/h2-11H,1H3;1H/q+1;/p-1
InChIKeyXHDKPCGZOYBZDX-UHFFFAOYSA-M
XLogP-1.14
TPSA42.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.20
LogP ≤ 5-1.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-2-phenyl-4-[(4-phenylphenyl)methylidene]-1,3-oxazol-5-one
CID 690059
4-[(4-aminophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 71414757
4-[(E)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]benzoic acid
CID 2480120
(4Z)-4-[(4-tert-butylphenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665289
(4E)-4-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 94849006
(4Z)-4-[(3-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 5396086
4-[[4-[ethyl(methyl)amino]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 3468518
(4Z)-4-(chloromethylidene)-2-phenyl-1,3-oxazol-5-one
CID 5369649
(4Z)-4-benzylidene-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 9313248
4-benzylidene-2-(4-butoxyphenyl)-1,3-oxazol-5-one
CID 3102655
4-[(4-butoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 3093027
(4Z)-4-(2-methylpropylidene)-2-phenyl-1,3-oxazol-5-one
CID 5369550

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylpyridin-1-ium-3-yl)methylidene]-2-phenyl-1,3-oxazol-5-one iodide?
The IUPAC name of 4-[(1-methylpyridin-1-ium-3-yl)methylidene]-2-phenyl-1,3-oxazol-5-one iodide (CID 71966282) is 4-[(1-methylpyridin-1-ium-3-yl)methylidene]-2-phenyl-1,3-oxazol-5-one iodide.
What is the SMILES notation for 4-[(1-methylpyridin-1-ium-3-yl)methylidene]-2-phenyl-1,3-oxazol-5-one iodide?
The canonical SMILES for 4-[(1-methylpyridin-1-ium-3-yl)methylidene]-2-phenyl-1,3-oxazol-5-one iodide is C[n+]1cccc(C=C2N=C(c3ccccc3)OC2=O)c1.[I-].
What is the InChIKey of 4-[(1-methylpyridin-1-ium-3-yl)methylidene]-2-phenyl-1,3-oxazol-5-one iodide?
The InChIKey is XHDKPCGZOYBZDX-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H13N2O2.HI/c1-18-9-5-6-12(11-18)10-14-16(19)20-15(17-14)13-7-3-2-4-8-13;/h2-11H,1H3;1H/q+1;/p-1.
What are the key properties of 4-[(1-methylpyridin-1-ium-3-yl)methylidene]-2-phenyl-1,3-oxazol-5-one iodide?
4-[(1-methylpyridin-1-ium-3-yl)methylidene]-2-phenyl-1,3-oxazol-5-one iodide has a molecular weight of 392.20 g/mol, XLogP of -1.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylpyridin-1-ium-3-yl)methylidene]-2-phenyl-1,3-oxazol-5-one iodide is sourced from PubChem (CID 71966282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).