(4Z)-4-[(4-bromophenyl)methylidene]-2-methyl-1,3-oxazol-5-one

C11H8BrNO2 — CID 5388460

IUPAC(4Z)-4-[(4-bromophenyl)methylidene]-2-methyl-1,3-oxazol-5-one
SMILESCC1=N/C(=C\c2ccc(Br)cc2)C(=O)O1
InChIInChI=1S/C11H8BrNO2/c1-7-13-10(11(14)15-7)6-8-2-4-9(12)5-3-8/h2-6H,1H3/b10-6-
InChIKeyNNLWNHDQERQKAH-POHAHGRESA-N
MW266.09 g/mol
LogP2.77
Rot. Bonds1

About (4Z)-4-[(4-bromophenyl)methylidene]-2-methyl-1,3-oxazol-5-one

(4Z)-4-[(4-bromophenyl)methylidene]-2-methyl-1,3-oxazol-5-one (PubChem CID 5388460) has the molecular formula C11H8BrNO2 and a molecular weight of 266.09 g/mol. Its IUPAC name is (4Z)-4-[(4-bromophenyl)methylidene]-2-methyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(4-bromophenyl)methylidene]-2-methyl-1,3-oxazol-5-one
PubChem CID5388460
Molecular FormulaC11H8BrNO2
Molecular Weight266.09 g/mol
Exact Mass264.97
IUPAC Name(4Z)-4-[(4-bromophenyl)methylidene]-2-methyl-1,3-oxazol-5-one
SMILESCC1=N/C(=C\c2ccc(Br)cc2)C(=O)O1
InChIInChI=1S/C11H8BrNO2/c1-7-13-10(11(14)15-7)6-8-2-4-9(12)5-3-8/h2-6H,1H3/b10-6-
InChIKeyNNLWNHDQERQKAH-POHAHGRESA-N
XLogP2.77
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.09
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-bromophenyl)methylidene]-2-methyl-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(4-bromophenyl)methylidene]-2-methyl-1,3-oxazol-5-one (CID 5388460) is (4Z)-4-[(4-bromophenyl)methylidene]-2-methyl-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(4-bromophenyl)methylidene]-2-methyl-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(4-bromophenyl)methylidene]-2-methyl-1,3-oxazol-5-one is CC1=N/C(=C\c2ccc(Br)cc2)C(=O)O1.
What is the InChIKey of (4Z)-4-[(4-bromophenyl)methylidene]-2-methyl-1,3-oxazol-5-one?
The InChIKey is NNLWNHDQERQKAH-POHAHGRESA-N. The full InChI is InChI=1S/C11H8BrNO2/c1-7-13-10(11(14)15-7)6-8-2-4-9(12)5-3-8/h2-6H,1H3/b10-6-.
What are the key properties of (4Z)-4-[(4-bromophenyl)methylidene]-2-methyl-1,3-oxazol-5-one?
(4Z)-4-[(4-bromophenyl)methylidene]-2-methyl-1,3-oxazol-5-one has a molecular weight of 266.09 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-bromophenyl)methylidene]-2-methyl-1,3-oxazol-5-one is sourced from PubChem (CID 5388460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).