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

C14H7BrN2O5 — CID 3648847

IUPAC4-[(4-bromo-3-nitrophenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
SMILESO=C1OC(c2ccco2)=NC1=Cc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C14H7BrN2O5/c15-9-4-3-8(7-11(9)17(19)20)6-10-14(18)22-13(16-10)12-2-1-5-21-12/h1-7H
InChIKeyHTUAOMKVJOAGAQ-UHFFFAOYSA-N
MW363.12 g/mol
LogP3.29
Rot. Bonds3

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

4-[(4-bromo-3-nitrophenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one (PubChem CID 3648847) has the molecular formula C14H7BrN2O5 and a molecular weight of 363.12 g/mol. Its IUPAC name is 4-[(4-bromo-3-nitrophenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[(4-bromo-3-nitrophenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
PubChem CID3648847
Molecular FormulaC14H7BrN2O5
Molecular Weight363.12 g/mol
Exact Mass361.95
IUPAC Name4-[(4-bromo-3-nitrophenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
SMILESO=C1OC(c2ccco2)=NC1=Cc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C14H7BrN2O5/c15-9-4-3-8(7-11(9)17(19)20)6-10-14(18)22-13(16-10)12-2-1-5-21-12/h1-7H
InChIKeyHTUAOMKVJOAGAQ-UHFFFAOYSA-N
XLogP3.29
TPSA94.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.12
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-bromo-3-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 6531065
4-[(4-bromo-3-nitrophenyl)methylidene]-2-methyl-1,3-oxazol-5-one
CID 3639649
(4Z)-4-[(4-bromo-3-nitrophenyl)methylidene]-2-(3-chlorophenyl)-1,3-oxazol-5-one
CID 9312930
(4E)-4-[(4-bromophenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 20831515
4-[(4-bromo-3-nitrophenyl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one
CID 4126227
(4Z)-4-[(4-bromo-3-nitrophenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one
CID 19672101
4-[(3-chlorophenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 4015781
(4Z)-4-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 19663204
(4Z)-4-[(3-bromo-4-nitrophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 2031253
4-[[4-(dimethylamino)phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 3102650
(4Z)-2-(3-bromophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 1040336
(4Z)-4-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 19663193

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-3-nitrophenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one?
The IUPAC name of 4-[(4-bromo-3-nitrophenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one (CID 3648847) is 4-[(4-bromo-3-nitrophenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one.
What is the SMILES notation for 4-[(4-bromo-3-nitrophenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one?
The canonical SMILES for 4-[(4-bromo-3-nitrophenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one is O=C1OC(c2ccco2)=NC1=Cc1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(4-bromo-3-nitrophenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one?
The InChIKey is HTUAOMKVJOAGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrN2O5/c15-9-4-3-8(7-11(9)17(19)20)6-10-14(18)22-13(16-10)12-2-1-5-21-12/h1-7H.
What are the key properties of 4-[(4-bromo-3-nitrophenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one?
4-[(4-bromo-3-nitrophenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one has a molecular weight of 363.12 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-3-nitrophenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one is sourced from PubChem (CID 3648847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).