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

C11H8BrNO3 — CID 135683272

IUPAC(4E)-4-[(3-bromo-4-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
SMILESCC1=NOC(=O)/C1=C/c1ccc(O)c(Br)c1
InChIInChI=1S/C11H8BrNO3/c1-6-8(11(15)16-13-6)4-7-2-3-10(14)9(12)5-7/h2-5,14H,1H3/b8-4+
InChIKeyNLTRULBTOUWPBN-XBXARRHUSA-N
MW282.09 g/mol
LogP2.47
Rot. Bonds1

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

(4E)-4-[(3-bromo-4-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one (PubChem CID 135683272) has the molecular formula C11H8BrNO3 and a molecular weight of 282.09 g/mol. Its IUPAC name is (4E)-4-[(3-bromo-4-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(3-bromo-4-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
PubChem CID135683272
Molecular FormulaC11H8BrNO3
Molecular Weight282.09 g/mol
Exact Mass280.97
IUPAC Name(4E)-4-[(3-bromo-4-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
SMILESCC1=NOC(=O)/C1=C/c1ccc(O)c(Br)c1
InChIInChI=1S/C11H8BrNO3/c1-6-8(11(15)16-13-6)4-7-2-3-10(14)9(12)5-7/h2-5,14H,1H3/b8-4+
InChIKeyNLTRULBTOUWPBN-XBXARRHUSA-N
XLogP2.47
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.09
LogP ≤ 52.47
H-Bond Donors ≤ 51
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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Related Compounds

(4E)-4-(3-bromo-4-methoxybenzylidene)-3-methylisoxazol-5(4H)-one
CID 5395953
(4E)-4-(4-hydroxybenzylidene)-3-methyl-1,2-oxazol-5(4H)-one
CID 135460617
(e)-4-(2-Hydroxybenzylidene)-3-methylisoxazol-5(4h)-one
CID 135510127
3-(3-Bromo-4-hydroxyphenyl)-2-(hydroxyimino)propanoic acid
CID 11984456
(2E)-3-(3-Bromo-4-hydroxyphenyl)-2-propenoic acid
CID 12416133
(4Z)-4-[(3-bromo-4-hydroxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 137027109
(4E)-4-(3-bromo-4-ethoxybenzylidene)-3-methyl-1,2-oxazol-5(4H)-one
CID 121238110
4-(3,5-dibromo-4-hydroxybenzylidene)-3-methyl-5(4H)-isoxazolone
CID 135810673
Methyl 3-(3-bromo-4-hydroxyphenyl)-2-(hydroxyimino)-propanoate
CID 66559328
(4E)-4-[3-bromo-4-(prop-2-en-1-yloxy)benzylidene]-3-methyl-1,2-oxazol-5(4H)-one
CID 5904113
4-(2-Hydroxybenzylidene)-3-methyl-5(4H)-isoxazolone
CID 135521332
(Z)-4-(4-Hydroxybenzylidene)-3-methylisoxazol-5(4H)-one
CID 135801047

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-bromo-4-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
The IUPAC name of (4E)-4-[(3-bromo-4-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one (CID 135683272) is (4E)-4-[(3-bromo-4-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(3-bromo-4-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
The canonical SMILES for (4E)-4-[(3-bromo-4-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one is CC1=NOC(=O)/C1=C/c1ccc(O)c(Br)c1.
What is the InChIKey of (4E)-4-[(3-bromo-4-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
The InChIKey is NLTRULBTOUWPBN-XBXARRHUSA-N. The full InChI is InChI=1S/C11H8BrNO3/c1-6-8(11(15)16-13-6)4-7-2-3-10(14)9(12)5-7/h2-5,14H,1H3/b8-4+.
What are the key properties of (4E)-4-[(3-bromo-4-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
(4E)-4-[(3-bromo-4-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one has a molecular weight of 282.09 g/mol, XLogP of 2.47, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-bromo-4-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one is sourced from PubChem (CID 135683272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).