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

C16H9IN2O4 — CID 591356

IUPAC4-[(4-iodophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc([N+](=O)[O-])cc2)=NC1=Cc1ccc(I)cc1
InChIInChI=1S/C16H9IN2O4/c17-12-5-1-10(2-6-12)9-14-16(20)23-15(18-14)11-3-7-13(8-4-11)19(21)22/h1-9H
InChIKeyQMAZIBROTWQTNU-UHFFFAOYSA-N
MW420.16 g/mol
LogP3.54
Rot. Bonds3

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

4-[(4-iodophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 591356) has the molecular formula C16H9IN2O4 and a molecular weight of 420.16 g/mol. Its IUPAC name is 4-[(4-iodophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[(4-iodophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
PubChem CID591356
Molecular FormulaC16H9IN2O4
Molecular Weight420.16 g/mol
Exact Mass419.96
IUPAC Name4-[(4-iodophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc([N+](=O)[O-])cc2)=NC1=Cc1ccc(I)cc1
InChIInChI=1S/C16H9IN2O4/c17-12-5-1-10(2-6-12)9-14-16(20)23-15(18-14)11-3-7-13(8-4-11)19(21)22/h1-9H
InChIKeyQMAZIBROTWQTNU-UHFFFAOYSA-N
XLogP3.54
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.16
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[(4-methylphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 740211
2-(3-iodophenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 4043629
4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzonitrile
CID 19665085
(4E)-4-(naphthalen-2-ylmethylidene)-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 689476
[4-[[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 2839330
2-(4-butylphenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 4211718
[4-[4-[(4-nitrophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl] acetate
CID 1098990
[4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 1377723
(4Z)-2-(4-nitrophenyl)-4-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19665059
(4E)-4-[(5-iodofuran-2-yl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 20831574
(4Z)-4-[[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one
CID 19670782
(4Z)-2-(4-iodophenyl)-4-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19670780

Frequently Asked Questions

What is the IUPAC name of 4-[(4-iodophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one?
The IUPAC name of 4-[(4-iodophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one (CID 591356) is 4-[(4-iodophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for 4-[(4-iodophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one?
The canonical SMILES for 4-[(4-iodophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one is O=C1OC(c2ccc([N+](=O)[O-])cc2)=NC1=Cc1ccc(I)cc1.
What is the InChIKey of 4-[(4-iodophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one?
The InChIKey is QMAZIBROTWQTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9IN2O4/c17-12-5-1-10(2-6-12)9-14-16(20)23-15(18-14)11-3-7-13(8-4-11)19(21)22/h1-9H.
What are the key properties of 4-[(4-iodophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one?
4-[(4-iodophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one has a molecular weight of 420.16 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-iodophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 591356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).