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

C9H5BrClNO3 — CID 53407425

IUPAC4-[(5-bromofuran-2-yl)methylidene]-3-(chloromethyl)-1,2-oxazol-5-one
SMILESO=C1ON=C(CCl)C1=Cc1ccc(Br)o1
InChIInChI=1S/C9H5BrClNO3/c10-8-2-1-5(14-8)3-6-7(4-11)12-15-9(6)13/h1-3H,4H2
InChIKeyLQVQQAPKAJGVEJ-UHFFFAOYSA-N
MW290.50 g/mol
LogP2.58
Rot. Bonds2

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

4-[(5-bromofuran-2-yl)methylidene]-3-(chloromethyl)-1,2-oxazol-5-one (PubChem CID 53407425) has the molecular formula C9H5BrClNO3 and a molecular weight of 290.50 g/mol. Its IUPAC name is 4-[(5-bromofuran-2-yl)methylidene]-3-(chloromethyl)-1,2-oxazol-5-one.

Molecular Properties

Compound Name4-[(5-bromofuran-2-yl)methylidene]-3-(chloromethyl)-1,2-oxazol-5-one
PubChem CID53407425
Molecular FormulaC9H5BrClNO3
Molecular Weight290.50 g/mol
Exact Mass288.91
IUPAC Name4-[(5-bromofuran-2-yl)methylidene]-3-(chloromethyl)-1,2-oxazol-5-one
SMILESO=C1ON=C(CCl)C1=Cc1ccc(Br)o1
InChIInChI=1S/C9H5BrClNO3/c10-8-2-1-5(14-8)3-6-7(4-11)12-15-9(6)13/h1-3H,4H2
InChIKeyLQVQQAPKAJGVEJ-UHFFFAOYSA-N
XLogP2.58
TPSA51.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.50
LogP ≤ 52.58
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': 'alkyl_halide', '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 4-[(5-bromofuran-2-yl)methylidene]-3-(chloromethyl)-1,2-oxazol-5-one?
The IUPAC name of 4-[(5-bromofuran-2-yl)methylidene]-3-(chloromethyl)-1,2-oxazol-5-one (CID 53407425) is 4-[(5-bromofuran-2-yl)methylidene]-3-(chloromethyl)-1,2-oxazol-5-one.
What is the SMILES notation for 4-[(5-bromofuran-2-yl)methylidene]-3-(chloromethyl)-1,2-oxazol-5-one?
The canonical SMILES for 4-[(5-bromofuran-2-yl)methylidene]-3-(chloromethyl)-1,2-oxazol-5-one is O=C1ON=C(CCl)C1=Cc1ccc(Br)o1.
What is the InChIKey of 4-[(5-bromofuran-2-yl)methylidene]-3-(chloromethyl)-1,2-oxazol-5-one?
The InChIKey is LQVQQAPKAJGVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrClNO3/c10-8-2-1-5(14-8)3-6-7(4-11)12-15-9(6)13/h1-3H,4H2.
What are the key properties of 4-[(5-bromofuran-2-yl)methylidene]-3-(chloromethyl)-1,2-oxazol-5-one?
4-[(5-bromofuran-2-yl)methylidene]-3-(chloromethyl)-1,2-oxazol-5-one has a molecular weight of 290.50 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromofuran-2-yl)methylidene]-3-(chloromethyl)-1,2-oxazol-5-one is sourced from PubChem (CID 53407425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).