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

C16H9ClN2O4 — CID 171131867

IUPAC4-[(2-chlorophenyl)methylidene]-3-(3-nitrophenyl)-1,2-oxazol-5-one
SMILESO=C1ON=C(c2cccc([N+](=O)[O-])c2)C1=Cc1ccccc1Cl
InChIInChI=1S/C16H9ClN2O4/c17-14-7-2-1-4-10(14)9-13-15(18-23-16(13)20)11-5-3-6-12(8-11)19(21)22/h1-9H
InChIKeyIDCFPIYUIXEBEJ-UHFFFAOYSA-N
MW328.71 g/mol
LogP3.59
Rot. Bonds3

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

4-[(2-chlorophenyl)methylidene]-3-(3-nitrophenyl)-1,2-oxazol-5-one (PubChem CID 171131867) has the molecular formula C16H9ClN2O4 and a molecular weight of 328.71 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methylidene]-3-(3-nitrophenyl)-1,2-oxazol-5-one.

Molecular Properties

Compound Name4-[(2-chlorophenyl)methylidene]-3-(3-nitrophenyl)-1,2-oxazol-5-one
PubChem CID171131867
Molecular FormulaC16H9ClN2O4
Molecular Weight328.71 g/mol
Exact Mass328.03
IUPAC Name4-[(2-chlorophenyl)methylidene]-3-(3-nitrophenyl)-1,2-oxazol-5-one
SMILESO=C1ON=C(c2cccc([N+](=O)[O-])c2)C1=Cc1ccccc1Cl
InChIInChI=1S/C16H9ClN2O4/c17-14-7-2-1-4-10(14)9-13-15(18-23-16(13)20)11-5-3-6-12(8-11)19(21)22/h1-9H
InChIKeyIDCFPIYUIXEBEJ-UHFFFAOYSA-N
XLogP3.59
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.71
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

4-[(2-chlorophenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 171131683
4-[(2-butoxyphenyl)methylidene]-3-(3-nitrophenyl)-1,2-oxazol-5-one
CID 171131866
(4E)-4-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 164668160
4-benzylidene-3-(4-chloro-3-nitrophenyl)-1,2-oxazol-5-one
CID 4537965
(4Z)-3-(4-bromophenyl)-4-[(3-nitrophenyl)methylidene]-1,2-oxazol-5-one
CID 1107376
4-[(2,6-dichlorophenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 2726243
(4Z)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-3-(3-iodophenyl)-1,2-oxazol-5-one
CID 135688964
4-[(4-hexoxyphenyl)methylidene]-3-(3-nitrophenyl)-1,2-oxazol-5-one
CID 171131862
(4E)-3-(chloromethyl)-4-[(2-chloro-5-nitrophenyl)methylidene]-1,2-oxazol-5-one
CID 25220184
4-[(2,5-dimethylphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 3344955
2-[(Z)-[3-(2-bromophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]-6-nitrophenolate
CID 7448454
2-(2-chlorophenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 781502

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methylidene]-3-(3-nitrophenyl)-1,2-oxazol-5-one?
The IUPAC name of 4-[(2-chlorophenyl)methylidene]-3-(3-nitrophenyl)-1,2-oxazol-5-one (CID 171131867) is 4-[(2-chlorophenyl)methylidene]-3-(3-nitrophenyl)-1,2-oxazol-5-one.
What is the SMILES notation for 4-[(2-chlorophenyl)methylidene]-3-(3-nitrophenyl)-1,2-oxazol-5-one?
The canonical SMILES for 4-[(2-chlorophenyl)methylidene]-3-(3-nitrophenyl)-1,2-oxazol-5-one is O=C1ON=C(c2cccc([N+](=O)[O-])c2)C1=Cc1ccccc1Cl.
What is the InChIKey of 4-[(2-chlorophenyl)methylidene]-3-(3-nitrophenyl)-1,2-oxazol-5-one?
The InChIKey is IDCFPIYUIXEBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClN2O4/c17-14-7-2-1-4-10(14)9-13-15(18-23-16(13)20)11-5-3-6-12(8-11)19(21)22/h1-9H.
What are the key properties of 4-[(2-chlorophenyl)methylidene]-3-(3-nitrophenyl)-1,2-oxazol-5-one?
4-[(2-chlorophenyl)methylidene]-3-(3-nitrophenyl)-1,2-oxazol-5-one has a molecular weight of 328.71 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)methylidene]-3-(3-nitrophenyl)-1,2-oxazol-5-one is sourced from PubChem (CID 171131867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).