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

C14H7BrN2O5 — CID 6967278

IUPAC(4E)-4-[(5-bromofuran-2-yl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
SMILESO=C1OC(c2cccc([N+](=O)[O-])c2)=N/C1=C/c1ccc(Br)o1
InChIInChI=1S/C14H7BrN2O5/c15-12-5-4-10(21-12)7-11-14(18)22-13(16-11)8-2-1-3-9(6-8)17(19)20/h1-7H/b11-7+
InChIKeyVZQUNBSAOUVWHI-YRNVUSSQSA-N
MW363.12 g/mol
LogP3.29
Rot. Bonds3

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

(4E)-4-[(5-bromofuran-2-yl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 6967278) has the molecular formula C14H7BrN2O5 and a molecular weight of 363.12 g/mol. Its IUPAC name is (4E)-4-[(5-bromofuran-2-yl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(5-bromofuran-2-yl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
PubChem CID6967278
Molecular FormulaC14H7BrN2O5
Molecular Weight363.12 g/mol
Exact Mass361.95
IUPAC Name(4E)-4-[(5-bromofuran-2-yl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
SMILESO=C1OC(c2cccc([N+](=O)[O-])c2)=N/C1=C/c1ccc(Br)o1
InChIInChI=1S/C14H7BrN2O5/c15-12-5-4-10(21-12)7-11-14(18)22-13(16-11)8-2-1-3-9(6-8)17(19)20/h1-7H/b11-7+
InChIKeyVZQUNBSAOUVWHI-YRNVUSSQSA-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

(4Z)-4-[(5-bromofuran-2-yl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
CID 5441070
2-(3-iodo-4-methylphenyl)-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one
CID 4303030
4-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
CID 3570760
(4Z)-4-[(4-hydroxyphenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
CID 6150156
4-[(3-methylphenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
CID 4653835
(4Z)-4-[(3-iodophenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
CID 6536594
(4Z)-4-[(3-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 5396086
4-[[4-(dimethylamino)phenyl]methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
CID 2826495
(4Z)-2-(3-bromophenyl)-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one
CID 19669686
(4E)-4-[(5-methylfuran-2-yl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 805741
4-[(5-methylfuran-2-yl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 3109540
(4E)-4-[(5-iodofuran-2-yl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 20831574

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(5-bromofuran-2-yl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[(5-bromofuran-2-yl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one (CID 6967278) is (4E)-4-[(5-bromofuran-2-yl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(5-bromofuran-2-yl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[(5-bromofuran-2-yl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one is O=C1OC(c2cccc([N+](=O)[O-])c2)=N/C1=C/c1ccc(Br)o1.
What is the InChIKey of (4E)-4-[(5-bromofuran-2-yl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one?
The InChIKey is VZQUNBSAOUVWHI-YRNVUSSQSA-N. The full InChI is InChI=1S/C14H7BrN2O5/c15-12-5-4-10(21-12)7-11-14(18)22-13(16-11)8-2-1-3-9(6-8)17(19)20/h1-7H/b11-7+.
What are the key properties of (4E)-4-[(5-bromofuran-2-yl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one?
(4E)-4-[(5-bromofuran-2-yl)methylidene]-2-(3-nitrophenyl)-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 (4E)-4-[(5-bromofuran-2-yl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 6967278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).