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

C20H11BrN2O5 — CID 2875505

IUPAC2-(2-bromophenyl)-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2ccccc2Br)=NC1=Cc1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C20H11BrN2O5/c21-15-7-3-1-5-13(15)19-22-16(20(24)28-19)11-12-9-10-18(27-12)14-6-2-4-8-17(14)23(25)26/h1-11H
InChIKeyWWJZMYCFWHTHJT-UHFFFAOYSA-N
MW439.22 g/mol
LogP4.96
Rot. Bonds4

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

2-(2-bromophenyl)-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one (PubChem CID 2875505) has the molecular formula C20H11BrN2O5 and a molecular weight of 439.22 g/mol. Its IUPAC name is 2-(2-bromophenyl)-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(2-bromophenyl)-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one
PubChem CID2875505
Molecular FormulaC20H11BrN2O5
Molecular Weight439.22 g/mol
Exact Mass437.99
IUPAC Name2-(2-bromophenyl)-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2ccccc2Br)=NC1=Cc1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C20H11BrN2O5/c21-15-7-3-1-5-13(15)19-22-16(20(24)28-19)11-12-9-10-18(27-12)14-6-2-4-8-17(14)23(25)26/h1-11H
InChIKeyWWJZMYCFWHTHJT-UHFFFAOYSA-N
XLogP4.96
TPSA94.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.22
LogP ≤ 54.96
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

(4Z)-2-(2-bromophenyl)-4-[[5-(5-chloro-2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one
CID 19669602
(4Z)-2-(3-bromophenyl)-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one
CID 19669686
2-(4-fluorophenyl)-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one
CID 2875320
(4Z)-2-(2,4-dichlorophenyl)-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one
CID 19670053
(4Z)-2-methyl-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one
CID 5440460
4-[(5-methylfuran-2-yl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one
CID 3964122
2-(2-bromophenyl)-4-[(5-iodofuran-2-yl)methylidene]-1,3-oxazol-5-one
CID 1103695
(4Z)-2-(2-bromophenyl)-4-[(5-iodofuran-2-yl)methylidene]-1,3-oxazol-5-one
CID 5441061
(4Z)-4-[[5-(2-bromophenyl)furan-2-yl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 7963728
4-[(4-bromophenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one
CID 1326352
(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]furan-2-one
CID 914574
(4Z)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one
CID 5286088

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one?
The IUPAC name of 2-(2-bromophenyl)-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one (CID 2875505) is 2-(2-bromophenyl)-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for 2-(2-bromophenyl)-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one?
The canonical SMILES for 2-(2-bromophenyl)-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one is O=C1OC(c2ccccc2Br)=NC1=Cc1ccc(-c2ccccc2[N+](=O)[O-])o1.
What is the InChIKey of 2-(2-bromophenyl)-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one?
The InChIKey is WWJZMYCFWHTHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11BrN2O5/c21-15-7-3-1-5-13(15)19-22-16(20(24)28-19)11-12-9-10-18(27-12)14-6-2-4-8-17(14)23(25)26/h1-11H.
What are the key properties of 2-(2-bromophenyl)-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one?
2-(2-bromophenyl)-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one has a molecular weight of 439.22 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 2875505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).