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

C17H11IN2O4 — CID 19666697

IUPAC(4Z)-4-[(2-iodophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
SMILESCc1c(C2=N/C(=C\c3ccccc3I)C(=O)O2)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H11IN2O4/c1-10-12(6-4-8-15(10)20(22)23)16-19-14(17(21)24-16)9-11-5-2-3-7-13(11)18/h2-9H,1H3/b14-9-
InChIKeyISCBDYAAKFSOQE-ZROIWOOFSA-N
MW434.19 g/mol
LogP3.85
Rot. Bonds3

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

(4Z)-4-[(2-iodophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 19666697) has the molecular formula C17H11IN2O4 and a molecular weight of 434.19 g/mol. Its IUPAC name is (4Z)-4-[(2-iodophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(2-iodophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
PubChem CID19666697
Molecular FormulaC17H11IN2O4
Molecular Weight434.19 g/mol
Exact Mass433.98
IUPAC Name(4Z)-4-[(2-iodophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
SMILESCc1c(C2=N/C(=C\c3ccccc3I)C(=O)O2)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H11IN2O4/c1-10-12(6-4-8-15(10)20(22)23)16-19-14(17(21)24-16)9-11-5-2-3-7-13(11)18/h2-9H,1H3/b14-9-
InChIKeyISCBDYAAKFSOQE-ZROIWOOFSA-N
XLogP3.85
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.19
LogP ≤ 53.85
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-[(2-chlorophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 6519593
4-[(2-methoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 4241911
(4E)-4-[(4-chlorophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 6520664
(4Z)-2-(2-methyl-3-nitrophenyl)-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one
CID 6952361
(4Z)-4-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19666868
(4Z)-4-[(2-methoxy-5-nitrophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19666696
(4Z)-4-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19666894
(4Z)-4-[(5-bromothiophen-2-yl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19666802
(4Z)-4-[[2-[(3-bromophenyl)methoxy]phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19666953
(4E)-2-(2-methoxyphenyl)-4-[(2-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 2202841
4-[(2-methoxyphenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one
CID 4266216
2-(2-chloro-5-nitrophenyl)-4-[(2-iodophenyl)methylidene]-1,3-oxazol-5-one
CID 4219568

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(2-iodophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(2-iodophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one (CID 19666697) is (4Z)-4-[(2-iodophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(2-iodophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(2-iodophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one is Cc1c(C2=N/C(=C\c3ccccc3I)C(=O)O2)cccc1[N+](=O)[O-].
What is the InChIKey of (4Z)-4-[(2-iodophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one?
The InChIKey is ISCBDYAAKFSOQE-ZROIWOOFSA-N. The full InChI is InChI=1S/C17H11IN2O4/c1-10-12(6-4-8-15(10)20(22)23)16-19-14(17(21)24-16)9-11-5-2-3-7-13(11)18/h2-9H,1H3/b14-9-.
What are the key properties of (4Z)-4-[(2-iodophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one?
(4Z)-4-[(2-iodophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one has a molecular weight of 434.19 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(2-iodophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19666697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).