(4Z)-4-[(4-iodophenyl)methylidene]-2-methyl-1,3-oxazol-5-one

C11H8INO2 — CID 19663963

IUPAC(4Z)-4-[(4-iodophenyl)methylidene]-2-methyl-1,3-oxazol-5-one
SMILESCC1=N/C(=C\c2ccc(I)cc2)C(=O)O1
InChIInChI=1S/C11H8INO2/c1-7-13-10(11(14)15-7)6-8-2-4-9(12)5-3-8/h2-6H,1H3/b10-6-
InChIKeyGMYQYZOCPKENCU-POHAHGRESA-N
MW313.09 g/mol
LogP2.61
Rot. Bonds1

About (4Z)-4-[(4-iodophenyl)methylidene]-2-methyl-1,3-oxazol-5-one

(4Z)-4-[(4-iodophenyl)methylidene]-2-methyl-1,3-oxazol-5-one (PubChem CID 19663963) has the molecular formula C11H8INO2 and a molecular weight of 313.09 g/mol. Its IUPAC name is (4Z)-4-[(4-iodophenyl)methylidene]-2-methyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(4-iodophenyl)methylidene]-2-methyl-1,3-oxazol-5-one
PubChem CID19663963
Molecular FormulaC11H8INO2
Molecular Weight313.09 g/mol
Exact Mass312.96
IUPAC Name(4Z)-4-[(4-iodophenyl)methylidene]-2-methyl-1,3-oxazol-5-one
SMILESCC1=N/C(=C\c2ccc(I)cc2)C(=O)O1
InChIInChI=1S/C11H8INO2/c1-7-13-10(11(14)15-7)6-8-2-4-9(12)5-3-8/h2-6H,1H3/b10-6-
InChIKeyGMYQYZOCPKENCU-POHAHGRESA-N
XLogP2.61
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.09
LogP ≤ 52.61
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'}

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Related Compounds

(4Z)-4-[(4-fluorophenyl)methylidene]-2-methyl-1,3-oxazol-5-one
CID 2306688
(4E)-2-methyl-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one
CID 108935930
(4Z)-2-methyl-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one
CID 13428199
2-methyl-4-[(4-methylsulfanylphenyl)methylidene]-1,3-oxazol-5-one
CID 69224625
(4Z)-4-[(4-acetylphenyl)methylidene]-2-methyl-1,3-oxazol-5-one
CID 142723384
(4Z)-2-methyl-4-[[3-[(E)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl]methylidene]-1,3-oxazol-5-one
CID 2376221
2-methyl-4-[[3-[(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl]methylidene]-1,3-oxazol-5-one
CID 5060859
(4E)-2-methyl-4-[[3-[(E)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl]methylidene]-1,3-oxazol-5-one
CID 2376219
(4Z)-2-methyl-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 5388015
(4E)-4-[(4-iodophenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 20834643
2-methyl-4-(thiophen-3-ylmethylidene)-1,3-oxazol-5-one
CID 832356
4-[(4-tert-butylphenyl)methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one
CID 615922

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-iodophenyl)methylidene]-2-methyl-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(4-iodophenyl)methylidene]-2-methyl-1,3-oxazol-5-one (CID 19663963) is (4Z)-4-[(4-iodophenyl)methylidene]-2-methyl-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(4-iodophenyl)methylidene]-2-methyl-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(4-iodophenyl)methylidene]-2-methyl-1,3-oxazol-5-one is CC1=N/C(=C\c2ccc(I)cc2)C(=O)O1.
What is the InChIKey of (4Z)-4-[(4-iodophenyl)methylidene]-2-methyl-1,3-oxazol-5-one?
The InChIKey is GMYQYZOCPKENCU-POHAHGRESA-N. The full InChI is InChI=1S/C11H8INO2/c1-7-13-10(11(14)15-7)6-8-2-4-9(12)5-3-8/h2-6H,1H3/b10-6-.
What are the key properties of (4Z)-4-[(4-iodophenyl)methylidene]-2-methyl-1,3-oxazol-5-one?
(4Z)-4-[(4-iodophenyl)methylidene]-2-methyl-1,3-oxazol-5-one has a molecular weight of 313.09 g/mol, XLogP of 2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-iodophenyl)methylidene]-2-methyl-1,3-oxazol-5-one is sourced from PubChem (CID 19663963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).