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

C16H9IN2O4 — CID 6536594

IUPAC(4Z)-4-[(3-iodophenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
SMILESO=C1OC(c2cccc([N+](=O)[O-])c2)=N/C1=C\c1cccc(I)c1
InChIInChI=1S/C16H9IN2O4/c17-12-5-1-3-10(7-12)8-14-16(20)23-15(18-14)11-4-2-6-13(9-11)19(21)22/h1-9H/b14-8-
InChIKeyXAVYENFMTVDVLK-ZSOIEALJSA-N
MW420.16 g/mol
LogP3.54
Rot. Bonds3

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

(4Z)-4-[(3-iodophenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 6536594) has the molecular formula C16H9IN2O4 and a molecular weight of 420.16 g/mol. Its IUPAC name is (4Z)-4-[(3-iodophenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(3-iodophenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
PubChem CID6536594
Molecular FormulaC16H9IN2O4
Molecular Weight420.16 g/mol
Exact Mass419.96
IUPAC Name(4Z)-4-[(3-iodophenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
SMILESO=C1OC(c2cccc([N+](=O)[O-])c2)=N/C1=C\c1cccc(I)c1
InChIInChI=1S/C16H9IN2O4/c17-12-5-1-3-10(7-12)8-14-16(20)23-15(18-14)11-4-2-6-13(9-11)19(21)22/h1-9H/b14-8-
InChIKeyXAVYENFMTVDVLK-ZSOIEALJSA-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

2-(3-iodophenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 4043629
4-[(3-methylphenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
CID 4653835
(4Z)-4-[(3-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 5396086
(4Z)-4-[(4-hydroxyphenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
CID 6150156
2-(3,4-dimethylphenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 5033416
(4E)-2-(4-chlorophenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 695890
4-[[4-(dimethylamino)phenyl]methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
CID 2826495
(4Z)-2-(3-methyl-4-nitrophenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 19667216
(4Z)-2-(3-iodophenyl)-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 1270634
(4E)-2-(3-iodophenyl)-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 1270633
(4E)-2-(3-iodophenyl)-4-[(4-iodophenyl)methylidene]-1,3-oxazol-5-one
CID 11838092
(4Z)-4-[(5-bromofuran-2-yl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
CID 5441070

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-iodophenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(3-iodophenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one (CID 6536594) is (4Z)-4-[(3-iodophenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(3-iodophenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(3-iodophenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one is O=C1OC(c2cccc([N+](=O)[O-])c2)=N/C1=C\c1cccc(I)c1.
What is the InChIKey of (4Z)-4-[(3-iodophenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one?
The InChIKey is XAVYENFMTVDVLK-ZSOIEALJSA-N. The full InChI is InChI=1S/C16H9IN2O4/c17-12-5-1-3-10(7-12)8-14-16(20)23-15(18-14)11-4-2-6-13(9-11)19(21)22/h1-9H/b14-8-.
What are the key properties of (4Z)-4-[(3-iodophenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one?
(4Z)-4-[(3-iodophenyl)methylidene]-2-(3-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 (4Z)-4-[(3-iodophenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 6536594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).