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

C16H7BrCl2N2O4 — CID 4126227

IUPAC4-[(4-bromo-3-nitrophenyl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one
SMILESO=C1OC(c2cc(Cl)ccc2Cl)=NC1=Cc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C16H7BrCl2N2O4/c17-11-3-1-8(6-14(11)21(23)24)5-13-16(22)25-15(20-13)10-7-9(18)2-4-12(10)19/h1-7H
InChIKeyHUEFXWMQGHIIDO-UHFFFAOYSA-N
MW442.05 g/mol
LogP5.01
Rot. Bonds3

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

4-[(4-bromo-3-nitrophenyl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one (PubChem CID 4126227) has the molecular formula C16H7BrCl2N2O4 and a molecular weight of 442.05 g/mol. Its IUPAC name is 4-[(4-bromo-3-nitrophenyl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[(4-bromo-3-nitrophenyl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one
PubChem CID4126227
Molecular FormulaC16H7BrCl2N2O4
Molecular Weight442.05 g/mol
Exact Mass439.90
IUPAC Name4-[(4-bromo-3-nitrophenyl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one
SMILESO=C1OC(c2cc(Cl)ccc2Cl)=NC1=Cc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C16H7BrCl2N2O4/c17-11-3-1-8(6-14(11)21(23)24)5-13-16(22)25-15(20-13)10-7-9(18)2-4-12(10)19/h1-7H
InChIKeyHUEFXWMQGHIIDO-UHFFFAOYSA-N
XLogP5.01
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.05
LogP ≤ 55.01
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-[(4-bromo-3-nitrophenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one
CID 19672101
(4Z)-4-[(4-bromo-3-nitrophenyl)methylidene]-2-(3-chlorophenyl)-1,3-oxazol-5-one
CID 9312930
(4E)-4-[(4-bromo-3-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 6531065
4-[(4-bromo-3-nitrophenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 3648847
4-[(4-bromo-3-nitrophenyl)methylidene]-2-methyl-1,3-oxazol-5-one
CID 3639649
4-[(4-chlorophenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one
CID 704664
(4Z)-4-[(4-tert-butylphenyl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one
CID 6519451
(4Z)-4-[(4-chloro-3-nitrophenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665294
(4Z)-2-(4-chloro-3-nitrophenyl)-4-[(3,4-difluorophenyl)methylidene]-1,3-oxazol-5-one
CID 30169481
2-(2-chloro-5-nitrophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
CID 3102606
4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one
CID 2875503
(4E)-4-[(4-chlorophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 6520664

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-3-nitrophenyl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one?
The IUPAC name of 4-[(4-bromo-3-nitrophenyl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one (CID 4126227) is 4-[(4-bromo-3-nitrophenyl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for 4-[(4-bromo-3-nitrophenyl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one?
The canonical SMILES for 4-[(4-bromo-3-nitrophenyl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one is O=C1OC(c2cc(Cl)ccc2Cl)=NC1=Cc1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(4-bromo-3-nitrophenyl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one?
The InChIKey is HUEFXWMQGHIIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7BrCl2N2O4/c17-11-3-1-8(6-14(11)21(23)24)5-13-16(22)25-15(20-13)10-7-9(18)2-4-12(10)19/h1-7H.
What are the key properties of 4-[(4-bromo-3-nitrophenyl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one?
4-[(4-bromo-3-nitrophenyl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one has a molecular weight of 442.05 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-3-nitrophenyl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 4126227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).