4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzonitrile

C17H9N3O4 — CID 19665085

IUPAC4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzonitrile
SMILESN#Cc1ccc(/C=C2\N=C(c3ccc([N+](=O)[O-])cc3)OC2=O)cc1
InChIInChI=1S/C17H9N3O4/c18-10-12-3-1-11(2-4-12)9-15-17(21)24-16(19-15)13-5-7-14(8-6-13)20(22)23/h1-9H/b15-9-
InChIKeyWJZSNIFBVVVDJG-DHDCSXOGSA-N
MW319.28 g/mol
LogP2.81
Rot. Bonds3

About 4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzonitrile

4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzonitrile (PubChem CID 19665085) has the molecular formula C17H9N3O4 and a molecular weight of 319.28 g/mol. Its IUPAC name is 4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzonitrile.

Molecular Properties

Compound Name4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzonitrile
PubChem CID19665085
Molecular FormulaC17H9N3O4
Molecular Weight319.28 g/mol
Exact Mass319.06
IUPAC Name4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzonitrile
SMILESN#Cc1ccc(/C=C2\N=C(c3ccc([N+](=O)[O-])cc3)OC2=O)cc1
InChIInChI=1S/C17H9N3O4/c18-10-12-3-1-11(2-4-12)9-15-17(21)24-16(19-15)13-5-7-14(8-6-13)20(22)23/h1-9H/b15-9-
InChIKeyWJZSNIFBVVVDJG-DHDCSXOGSA-N
XLogP2.81
TPSA105.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4E)-4-[(4-methylphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 740211
4-[(4-iodophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 591356
(4Z)-2-(4-nitrophenyl)-4-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19665059
(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-methyl-3-nitrophenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 5286142
(4E)-4-[(3-bromophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 6074640
2-(3-iodophenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 4043629
4-[(4Z)-4-[(4-nitrophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]-N-propan-2-ylbenzenesulfonamide
CID 9313820

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzonitrile?
The IUPAC name of 4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzonitrile (CID 19665085) is 4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzonitrile.
What is the SMILES notation for 4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzonitrile?
The canonical SMILES for 4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzonitrile is N#Cc1ccc(/C=C2\N=C(c3ccc([N+](=O)[O-])cc3)OC2=O)cc1.
What is the InChIKey of 4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzonitrile?
The InChIKey is WJZSNIFBVVVDJG-DHDCSXOGSA-N. The full InChI is InChI=1S/C17H9N3O4/c18-10-12-3-1-11(2-4-12)9-15-17(21)24-16(19-15)13-5-7-14(8-6-13)20(22)23/h1-9H/b15-9-.
What are the key properties of 4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzonitrile?
4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzonitrile has a molecular weight of 319.28 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzonitrile is sourced from PubChem (CID 19665085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).