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

C16H9IN2O5 — CID 135688964

IUPAC(4Z)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-3-(3-iodophenyl)-1,2-oxazol-5-one
SMILESO=C1ON=C(c2cccc(I)c2)/C1=C/c1cccc([N+](=O)[O-])c1O
InChIInChI=1S/C16H9IN2O5/c17-11-5-1-3-9(7-11)14-12(16(21)24-18-14)8-10-4-2-6-13(15(10)20)19(22)23/h1-8,20H/b12-8-
InChIKeyLYTAVWWTACQPSI-WQLSENKSSA-N
MW436.16 g/mol
LogP3.25
Rot. Bonds3

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

(4Z)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-3-(3-iodophenyl)-1,2-oxazol-5-one (PubChem CID 135688964) has the molecular formula C16H9IN2O5 and a molecular weight of 436.16 g/mol. Its IUPAC name is (4Z)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-3-(3-iodophenyl)-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-3-(3-iodophenyl)-1,2-oxazol-5-one
PubChem CID135688964
Molecular FormulaC16H9IN2O5
Molecular Weight436.16 g/mol
Exact Mass435.96
IUPAC Name(4Z)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-3-(3-iodophenyl)-1,2-oxazol-5-one
SMILESO=C1ON=C(c2cccc(I)c2)/C1=C/c1cccc([N+](=O)[O-])c1O
InChIInChI=1S/C16H9IN2O5/c17-11-5-1-3-9(7-11)14-12(16(21)24-18-14)8-10-4-2-6-13(15(10)20)19(22)23/h1-8,20H/b12-8-
InChIKeyLYTAVWWTACQPSI-WQLSENKSSA-N
XLogP3.25
TPSA102.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.16
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Related Compounds

2-[[(3-iodophenyl)methylidenehydrazinylidene]methyl]-6-nitrophenol
CID 3094118
2-[(Z)-[3-(2-bromophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]-6-nitrophenolate
CID 7448454
4-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 2938970
(4Z)-4-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 2170699
4-benzylidene-3-(4-chloro-3-nitrophenyl)-1,2-oxazol-5-one
CID 4537965
4-[(2-methoxyphenyl)methylidene]-3-(2-nitrophenyl)-1,2-oxazol-5-one
CID 3917810
4-[(2-chlorophenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 171131683
2-(methyliminomethyl)-6-nitrophenol
CID 4779353
2-[2,3-diamino-4-(2-hydroxy-3-nitrophenyl)buta-1,3-dienyl]-6-nitrophenol
CID 173446234
4-[(4-methoxyphenyl)methylidene]-3-(4-methyl-3-nitrophenyl)-1,2-oxazol-5-one
CID 678393
(4E)-4-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 164668160
(4Z)-3-(4-bromophenyl)-4-[(3-nitrophenyl)methylidene]-1,2-oxazol-5-one
CID 1107376

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-3-(3-iodophenyl)-1,2-oxazol-5-one?
The IUPAC name of (4Z)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-3-(3-iodophenyl)-1,2-oxazol-5-one (CID 135688964) is (4Z)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-3-(3-iodophenyl)-1,2-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-3-(3-iodophenyl)-1,2-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-3-(3-iodophenyl)-1,2-oxazol-5-one is O=C1ON=C(c2cccc(I)c2)/C1=C/c1cccc([N+](=O)[O-])c1O.
What is the InChIKey of (4Z)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-3-(3-iodophenyl)-1,2-oxazol-5-one?
The InChIKey is LYTAVWWTACQPSI-WQLSENKSSA-N. The full InChI is InChI=1S/C16H9IN2O5/c17-11-5-1-3-9(7-11)14-12(16(21)24-18-14)8-10-4-2-6-13(15(10)20)19(22)23/h1-8,20H/b12-8-.
What are the key properties of (4Z)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-3-(3-iodophenyl)-1,2-oxazol-5-one?
(4Z)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-3-(3-iodophenyl)-1,2-oxazol-5-one has a molecular weight of 436.16 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-3-(3-iodophenyl)-1,2-oxazol-5-one is sourced from PubChem (CID 135688964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).