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

C11H7Br2NO3 — CID 135810673

IUPAC(4Z)-4-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
SMILESCC1=NOC(=O)/C1=C\c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C11H7Br2NO3/c1-5-7(11(16)17-14-5)2-6-3-8(12)10(15)9(13)4-6/h2-4,15H,1H3/b7-2-
InChIKeyCKSUGNREHXKPLJ-UQCOIBPSSA-N
MW360.99 g/mol
LogP3.23
Rot. Bonds1

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

(4Z)-4-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one (PubChem CID 135810673) has the molecular formula C11H7Br2NO3 and a molecular weight of 360.99 g/mol. Its IUPAC name is (4Z)-4-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
PubChem CID135810673
Molecular FormulaC11H7Br2NO3
Molecular Weight360.99 g/mol
Exact Mass358.88
IUPAC Name(4Z)-4-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
SMILESCC1=NOC(=O)/C1=C\c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C11H7Br2NO3/c1-5-7(11(16)17-14-5)2-6-3-8(12)10(15)9(13)4-6/h2-4,15H,1H3/b7-2-
InChIKeyCKSUGNREHXKPLJ-UQCOIBPSSA-N
XLogP3.23
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.99
LogP ≤ 53.23
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-hydroxybenzylidene)-3-methylisoxazol-5(4H)-one
CID 135683272
3-(3-Bromo-4-hydroxyphenyl)-2-(hydroxyimino)propanoic acid
CID 11984456
(4Z)-4-[(3-bromo-4-hydroxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 137027109
(4Z)-4-[(3-bromo-4-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 135890689
(2E)-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyiminopropanoic acid
CID 11078696
methyl (2E)-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyiminopropanoate
CID 56953839
4-(3,5-dibromo-4-hydroxybenzylidene)-2-methyl-1,3-oxazol-5(4H)-one
CID 20101248
3-(3,5-Dibromo-4-hydroxyphenyl)-2-methylprop-2-enoic acid
CID 233234
(E)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylprop-2-enoic acid
CID 5778472
3-(3,5-Dibromo-4-hydroxyphenyl)prop-2-enoic acid
CID 53400830
3,5-Dibromo-4-hydroxycinnamic acid
CID 68838770
3-(3-bromo-4-hydroxyphenyl)-2-(N-hydroxyimino)propanoic acid
CID 71300237

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
The IUPAC name of (4Z)-4-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one (CID 135810673) is (4Z)-4-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one is CC1=NOC(=O)/C1=C\c1cc(Br)c(O)c(Br)c1.
What is the InChIKey of (4Z)-4-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
The InChIKey is CKSUGNREHXKPLJ-UQCOIBPSSA-N. The full InChI is InChI=1S/C11H7Br2NO3/c1-5-7(11(16)17-14-5)2-6-3-8(12)10(15)9(13)4-6/h2-4,15H,1H3/b7-2-.
What are the key properties of (4Z)-4-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
(4Z)-4-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one has a molecular weight of 360.99 g/mol, XLogP of 3.23, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one is sourced from PubChem (CID 135810673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).