(4E)-4-[(3-bromo-4-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one

C12H10BrNO3 — CID 5395953

IUPAC(4E)-4-[(3-bromo-4-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
SMILESCOc1ccc(/C=C2/C(=O)ON=C2C)cc1Br
InChIInChI=1S/C12H10BrNO3/c1-7-9(12(15)17-14-7)5-8-3-4-11(16-2)10(13)6-8/h3-6H,1-2H3/b9-5+
InChIKeyQWGUTNVZOIHYEU-WEVVVXLNSA-N
MW296.12 g/mol
LogP2.77
Rot. Bonds2

About (4E)-4-[(3-bromo-4-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one

(4E)-4-[(3-bromo-4-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one (PubChem CID 5395953) has the molecular formula C12H10BrNO3 and a molecular weight of 296.12 g/mol. Its IUPAC name is (4E)-4-[(3-bromo-4-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(3-bromo-4-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
PubChem CID5395953
Molecular FormulaC12H10BrNO3
Molecular Weight296.12 g/mol
Exact Mass294.98
IUPAC Name(4E)-4-[(3-bromo-4-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
SMILESCOc1ccc(/C=C2/C(=O)ON=C2C)cc1Br
InChIInChI=1S/C12H10BrNO3/c1-7-9(12(15)17-14-7)5-8-3-4-11(16-2)10(13)6-8/h3-6H,1-2H3/b9-5+
InChIKeyQWGUTNVZOIHYEU-WEVVVXLNSA-N
XLogP2.77
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.12
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-bromo-4-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
The IUPAC name of (4E)-4-[(3-bromo-4-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one (CID 5395953) is (4E)-4-[(3-bromo-4-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(3-bromo-4-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
The canonical SMILES for (4E)-4-[(3-bromo-4-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one is COc1ccc(/C=C2/C(=O)ON=C2C)cc1Br.
What is the InChIKey of (4E)-4-[(3-bromo-4-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
The InChIKey is QWGUTNVZOIHYEU-WEVVVXLNSA-N. The full InChI is InChI=1S/C12H10BrNO3/c1-7-9(12(15)17-14-7)5-8-3-4-11(16-2)10(13)6-8/h3-6H,1-2H3/b9-5+.
What are the key properties of (4E)-4-[(3-bromo-4-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
(4E)-4-[(3-bromo-4-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one has a molecular weight of 296.12 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-bromo-4-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one is sourced from PubChem (CID 5395953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).