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

C11H8N2O4 — CID 5388015

IUPAC(4Z)-2-methyl-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
SMILESCC1=N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)O1
InChIInChI=1S/C11H8N2O4/c1-7-12-10(11(14)17-7)6-8-2-4-9(5-3-8)13(15)16/h2-6H,1H3/b10-6-
InChIKeyODNSPFZFMYOBLW-POHAHGRESA-N
MW232.19 g/mol
LogP1.91
Rot. Bonds2

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

(4Z)-2-methyl-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 5388015) has the molecular formula C11H8N2O4 and a molecular weight of 232.19 g/mol. Its IUPAC name is (4Z)-2-methyl-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-methyl-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
PubChem CID5388015
Molecular FormulaC11H8N2O4
Molecular Weight232.19 g/mol
Exact Mass232.05
IUPAC Name(4Z)-2-methyl-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
SMILESCC1=N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)O1
InChIInChI=1S/C11H8N2O4/c1-7-12-10(11(14)17-7)6-8-2-4-9(5-3-8)13(15)16/h2-6H,1H3/b10-6-
InChIKeyODNSPFZFMYOBLW-POHAHGRESA-N
XLogP1.91
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.19
LogP ≤ 51.91
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

(4E)-4-[(4-methylphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 740211
4-[(4-bromo-3-nitrophenyl)methylidene]-2-methyl-1,3-oxazol-5-one
CID 3639649
(4Z)-4-[(4-fluorophenyl)methylidene]-2-methyl-1,3-oxazol-5-one
CID 2306688
(4Z)-4-[(4-iodophenyl)methylidene]-2-methyl-1,3-oxazol-5-one
CID 19663963
4-benzylidene-2-[2-(4-nitrophenyl)ethenyl]-1,3-oxazol-5-one
CID 3377433
(4Z)-2-(4-methyl-3-nitrophenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 5286142
(4E)-2-methyl-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one
CID 108935930
(4Z)-2-methyl-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one
CID 13428199
4-[(4-iodophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 591356
2-methyl-4-[(4-methylsulfanylphenyl)methylidene]-1,3-oxazol-5-one
CID 69224625
(4E)-4-[(4-bromophenyl)methylidene]-2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-oxazol-5-one
CID 6989887
4-[(4-nitrophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 3877300

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-methyl-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-methyl-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one (CID 5388015) is (4Z)-2-methyl-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-methyl-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-methyl-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one is CC1=N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)O1.
What is the InChIKey of (4Z)-2-methyl-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is ODNSPFZFMYOBLW-POHAHGRESA-N. The full InChI is InChI=1S/C11H8N2O4/c1-7-12-10(11(14)17-7)6-8-2-4-9(5-3-8)13(15)16/h2-6H,1H3/b10-6-.
What are the key properties of (4Z)-2-methyl-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one?
(4Z)-2-methyl-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 232.19 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-methyl-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 5388015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).