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

C17H12N2O4 — CID 740200

IUPAC(4Z)-4-[(3-methylphenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
SMILESCc1cccc(/C=C2\N=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/b15-9-
InChIKeyJDSFGEYBOVTZOZ-DHDCSXOGSA-N
MW308.29 g/mol
LogP3.25
Rot. Bonds3

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

(4Z)-4-[(3-methylphenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 740200) has the molecular formula C17H12N2O4 and a molecular weight of 308.29 g/mol. Its IUPAC name is (4Z)-4-[(3-methylphenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(3-methylphenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
PubChem CID740200
Molecular FormulaC17H12N2O4
Molecular Weight308.29 g/mol
Exact Mass308.08
IUPAC Name(4Z)-4-[(3-methylphenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
SMILESCc1cccc(/C=C2\N=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/b15-9-
InChIKeyJDSFGEYBOVTZOZ-DHDCSXOGSA-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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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-methylphenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(3-methylphenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one (CID 740200) is (4Z)-4-[(3-methylphenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(3-methylphenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(3-methylphenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one is Cc1cccc(/C=C2\N=C(c3cccc([N+](=O)[O-])c3)OC2=O)c1.
What is the InChIKey of (4Z)-4-[(3-methylphenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one?
The InChIKey is JDSFGEYBOVTZOZ-DHDCSXOGSA-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/b15-9-.
What are the key properties of (4Z)-4-[(3-methylphenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one?
(4Z)-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 (4Z)-4-[(3-methylphenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 740200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).