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

C17H12N2O4 — CID 4653835

IUPAC4-[(3-methylphenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
SMILESCc1cccc(C=C2N=C(c3cccc([N+](=O)[O-])c3)OC2=O)c1
InChIInChI=1S/C17H12N2O4/c1-11-4-2-5-12(8-11)9-15-17(20)23-16(18-15)13-6-3-7-14(10-13)19(21)22/h2-10H,1H3
InChIKeyJDSFGEYBOVTZOZ-UHFFFAOYSA-N
MW308.29 g/mol
LogP3.25
Rot. Bonds3

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

4-[(3-methylphenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 4653835) has the molecular formula C17H12N2O4 and a molecular weight of 308.29 g/mol. Its IUPAC name is 4-[(3-methylphenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[(3-methylphenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
PubChem CID4653835
Molecular FormulaC17H12N2O4
Molecular Weight308.29 g/mol
Exact Mass308.08
IUPAC Name4-[(3-methylphenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
SMILESCc1cccc(C=C2N=C(c3cccc([N+](=O)[O-])c3)OC2=O)c1
InChIInChI=1S/C17H12N2O4/c1-11-4-2-5-12(8-11)9-15-17(20)23-16(18-15)13-6-3-7-14(10-13)19(21)22/h2-10H,1H3
InChIKeyJDSFGEYBOVTZOZ-UHFFFAOYSA-N
XLogP3.25
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

(4Z)-4-[(3-iodophenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
CID 6536594
(4Z)-4-[(3-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 5396086
(4Z)-2-(3-methyl-4-nitrophenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 19667216
2-(3,4-dimethylphenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 5033416
(4Z)-4-[(4-hydroxyphenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
CID 6150156
4-[[4-(dimethylamino)phenyl]methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
CID 2826495
(4Z)-4-[(2-chloro-5-nitrophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 9312879
(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-(4-chlorophenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 695890
(4Z)-4-[(3-chlorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 2689805
(4Z)-4-[(3-methylphenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one
CID 1237370

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylphenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one?
The IUPAC name of 4-[(3-methylphenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one (CID 4653835) is 4-[(3-methylphenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for 4-[(3-methylphenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one?
The canonical SMILES for 4-[(3-methylphenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one is Cc1cccc(C=C2N=C(c3cccc([N+](=O)[O-])c3)OC2=O)c1.
What is the InChIKey of 4-[(3-methylphenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one?
The InChIKey is JDSFGEYBOVTZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O4/c1-11-4-2-5-12(8-11)9-15-17(20)23-16(18-15)13-6-3-7-14(10-13)19(21)22/h2-10H,1H3.
What are the key properties of 4-[(3-methylphenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one?
4-[(3-methylphenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one has a molecular weight of 308.29 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylphenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 4653835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).