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

C16H8Cl2N2O4 — CID 5000015

IUPAC2-(2,3-dichlorophenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2cccc(Cl)c2Cl)=NC1=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H8Cl2N2O4/c17-12-6-2-5-11(14(12)18)15-19-13(16(21)24-15)8-9-3-1-4-10(7-9)20(22)23/h1-8H
InChIKeyWKBUOPJVJHDKOY-UHFFFAOYSA-N
MW363.16 g/mol
LogP4.25
Rot. Bonds3

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

2-(2,3-dichlorophenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 5000015) has the molecular formula C16H8Cl2N2O4 and a molecular weight of 363.16 g/mol. Its IUPAC name is 2-(2,3-dichlorophenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(2,3-dichlorophenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one
PubChem CID5000015
Molecular FormulaC16H8Cl2N2O4
Molecular Weight363.16 g/mol
Exact Mass361.99
IUPAC Name2-(2,3-dichlorophenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2cccc(Cl)c2Cl)=NC1=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H8Cl2N2O4/c17-12-6-2-5-11(14(12)18)15-19-13(16(21)24-15)8-9-3-1-4-10(7-9)20(22)23/h1-8H
InChIKeyWKBUOPJVJHDKOY-UHFFFAOYSA-N
XLogP4.25
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.16
LogP ≤ 54.25
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

4-[(3-chlorophenyl)methylidene]-2-(2,3-dichlorophenyl)-1,3-oxazol-5-one
CID 3938845
2-naphthalen-1-yl-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 3361943
(4E)-2-(4-chlorophenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 695890
(4Z)-4-[(3-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 5396086
4-benzylidene-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one
CID 4237351
(4E)-2-(2-chloro-5-nitrophenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1284298
2-(3,4-dimethylphenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 5033416
2-(5-bromo-2-methoxyphenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 4224667
2-(2-chloro-5-nitrophenyl)-4-[(3-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3807424
(4Z)-2-(2-chloro-4-nitrophenyl)-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 6519485
(4Z)-2-(2-chlorophenyl)-4-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19664250
(4Z)-4-[(3-iodophenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
CID 6536594

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dichlorophenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of 2-(2,3-dichlorophenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one (CID 5000015) is 2-(2,3-dichlorophenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for 2-(2,3-dichlorophenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for 2-(2,3-dichlorophenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one is O=C1OC(c2cccc(Cl)c2Cl)=NC1=Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(2,3-dichlorophenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is WKBUOPJVJHDKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Cl2N2O4/c17-12-6-2-5-11(14(12)18)15-19-13(16(21)24-15)8-9-3-1-4-10(7-9)20(22)23/h1-8H.
What are the key properties of 2-(2,3-dichlorophenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one?
2-(2,3-dichlorophenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 363.16 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dichlorophenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 5000015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).